ContaminantDB: (S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benazepine-1-acetic acid 1,1-dimethyl ethyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:26:20 UTC

Update Date

2016-11-09 01:23:10 UTC

Accession Number

CHEM044635

Identification

Common Name

(S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benazepine-1-acetic acid 1,1-dimethyl ethyl ester

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tert-butyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetic acid	Generator

Chemical Formula

C₁₆H₂₂N₂O₃

Average Molecular Mass

290.363 g/mol

Monoisotopic Mass

290.163 g/mol

CAS Registry Number

109010-60-8

IUPAC Name

tert-butyl 2-(3-amino-2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl)acetate

Traditional Name

tert-butyl (3-amino-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)acetate

SMILES

CC(C)(C)OC(=O)CN1C2=CC=CC=C2CCC(N)C1=O

InChI Identifier

InChI=1S/C16H22N2O3/c1-16(2,3)21-14(19)10-18-13-7-5-4-6-11(13)8-9-12(17)15(18)20/h4-7,12H,8-10,17H2,1-3H3

InChI Key

QTEDVVHLTMELTB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Benzazepine
Azepine
Aralkylamine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Azacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organonitrogen compound
Amine
Primary aliphatic amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.74 g/L	ALOGPS
logP	1.21	ALOGPS
logP	1.53	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	18.04	ChemAxon
pKa (Strongest Basic)	8.26	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.63 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	79.71 m³·mol⁻¹	ChemAxon
Polarizability	31.52 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000f-0090000000-31f564e95f4f5ce1d5cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014r-3390000000-86f339d304ffee5dcd81	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-7910000000-27e83d8e7eb275bbad38	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-3090000000-94079b4f05160e713adc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-7290000000-49dc3f2ccc220bf6a388	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9230000000-66b73670d9d914ebd22c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

3674165

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

(S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benazepine-1-acetic acid 1,1-dimethyl ethyl ester (CHEM044635)

Structure for CHEM044635: (S)-3-Amino-2,3,4,5-tetrahydro-2-oxo-1H-1-benazepine-1-acetic acid 1,1-dimethyl ethyl ester