174
  Mrv1652309032023552D          

  9  8  0  0  1  0            999 V2000
    5.6655   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.3341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  6  4  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003322

> <DATABASE_NAME>
chemdb

> <SMILES>
N[C@@H](CC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
DCXYFEDJOCDNAF-REOHCLBHSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.677080187792834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.287830841089268

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.09048069675879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9985390993927763

> <JCHEM_PKA_STRONGEST_BASIC>
8.433487205020553

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
28.354899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-asparagine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4362

> <NAME>
L-Asparagine

> <CAS>
70-47-3

> <SYNONYMS>
(-)-Asparagine; (2S)-2,4-diamino-4-oxobutanoic acid; (2S)-2-amino-3-carbamoylpropanoic acid; (S)-2,4-Diamino-4-oxobutanoate; (S)-2,4-Diamino-4-oxobutanoic acid; (S)-2-amino-3-carbamoylpropanoic acid; (S)-Asparagine; 1,2-Ethanediamine, N-[3-(trimethoxysilyl)propyl]-, N-[(ethenylphenyl)methyl] derivs., hydrochlorides; 1,3-Benzenedimethanamine, N-(2-phenylethyl) derivs.; 1,4-Benzenediamine, N?-(alkyl)-N-[4-[(alkyl)amino]phenyl]-N- phenyl- (generic); 2-Aminosuccinamate; 2-Aminosuccinamic acid; 4-[[4-[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Heptadecafluorooctylsulfonyl(propyl)amino]ethylcarbamoyl]phenyl]methyl]-N-octadecylbenzamide; a-Aminosuccinamate; a-Aminosuccinamic acid; Agedoite; alpha Amminosuccinamate; alpha Amminosuccinamic acid; alpha-Aminosuccinamate; alpha-Aminosuccinamic acid; Altheine; Amides, coco, N-(2-hydroxypropyl); Amides, coco, N-(hydroxyethyl); Amides, coco, N-[2-(2-hydroxyethoxy)ethyl]; Amides, coco, N-[2-[(2-hydroxyethyl)amino]ethyl]; Amides, coco, N-[3-(dimethylamino)propyl]; Amides, coco, N-[3-(dimethylamino)propyl], N-oxides; Amides, peanut-oil, N-[3-(dimethylamino)propyl]; Amides, soya, N-[3-(dimethylamino)propyl]; Amides, tall-oil fatty, N-[2-[(2-hydroxyethyl)amino]ethyl], reaction products with sulfur dioxide; Amides, tall-oil fatty, N-[3-(dimethylamino)propyl]; Amides, tallow, hydrogenated, N-[2-[(2-hydroxyethyl)amino]ethyl], acetates (salts); Amides, tallow, N-[3-(dimethylamino)propyl]; Amides, tallow, N-[3-(dimethylamino)propyl], N-oxides; Amines, N-(hydrogenated tallow alkyl)trimethylenedi-; Amines, N-C11-14-sec-alkyltrimethylenedi-; Amines, N-coco alkyltrimethylenedi-; Amines, N-coco alkyltrimethylenedi-, acetates; Amines, N-coco alkyltrimethylenedi-, citrates; Amines, N-coco alkyltrimethylenedi-, glycolates; Amines, N-tallow alkyldipropylenetri-; Amines, N-tallow alkyltrimethylenedi-, cyanoethylated; Amines, N-tallow alkyltrimethylenedi-, ethoxylated; Amines, N-tallow alkyltrimethylenedi-, ethoxylated, dihydrochlorides; Amines, N-tallow alkyltrimethylenedi-, hydrochlorides; Amines, N-tallow alkyltrimethylenedi-, oleates; Amines, N-tallow alkyltripropylenetetra-; Amines, N-tallow alkyltripropylenetetra-, citrates; Amines, N-tallow alkyltris(trimethylene)tetra-; Amines, N-tallow alkyltris(trimethylene)tetra-, hydrochlorides; Anthraquinonedicarboximide, diamino-N-alkyl- (generic); Asn; Asparagine; Asparagine acid; Asparamide; Aspartamate; Aspartamic acid; Aspartic acid amide; Aspartic acid b-amide; Aspartic acid beta amide; B2,4-(S)-diamino-4-oxo-utanoate; B2,4-(S)-diamino-4-oxo-utanoic acid; Benzenamine, N-phenyl-, reaction products with styrene and 2,4,4-trimethylpentene; Benzenemethanaminium, N-(3-aminopropyl)-N,N-dimethyl-, N-soya acyl derivs., chlorides; beta.-Alanine, N-(2-carboxyethyl)-N-dodecyl-, monosodium salt; Chloromethyl n-octyl disulfide; Crystal VI; Di-N-Butyltin Bis(Laurylmercaptide); Ethanol, 2,2'-iminobis-, N-soya alkyl derivs.; Ferrate(2-), [rel-[N(R)]-N-[2-[bis[(carboxy-.kappa.O)methyl]amino-.kappa.N]ethyl]-N-[2-[(S)-[(carboxy-.kappa.O)methyl](carboxymethyl)amino-.kappa.N]ethyl]glycinato(5-)-.kappa.N,.kappa.O]-, diammonium,; Hexanedioic acid, polymer with N1-(2-aminoethyl)-1,2-ethanediamine, N-(1-oxohexyl) derivs., epichlorohydrin-quaternized; L-2,4-Diamino-4-oxobutanoate; L-2,4-Diamino-4-oxobutanoic acid; L-2-aminosuccinamic acid; L-Asparagin; L-Aspartamine; L-aspartic acid beta-amide; L-aspartic acid β-amide; L-b-Asparagine; L-beta-Asparagine; N; N-Ethyl-N-triethoxysilylethanamine; Perfluorocaprylamido-N-polyethylene glycol; Propanenitrile, 3-amino-, N-(hydrogenated tallow alkyl) derivs.; Propanenitrile, 3-amino-, N-coco alkyl derivs.; Trimethylhexamethylenediisocyanate, N-methyldiethanolamine, 2,3-bis(1,1,2,2-tetrahydroperfluoroalkyl(C6-C20)thio)butane-1,4-diol polymer; XMC (3,4-Dimethylphenyl N-methylcarbamate); α-aminosuccinamic acid

> <TYPES>
Organic Compound; Amine; Drug; Food Toxin; Dietary Supplement; Micronutrient; Metabolite; Nutraceutical; Animal Toxin; Natural Compound; Supplement; Non-Essential Amino Acid

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