(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid

C19H20N2O3 — CID 70092681

IUPAC(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
SMILESC[C@@H]1Nc2cc(C(=O)O)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C19H20N2O3/c1-13-18(22)21(10-9-14-5-3-2-4-6-14)12-16-8-7-15(19(23)24)11-17(16)20-13/h2-8,11,13,20H,9-10,12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyOQHMJTCWMXDOOY-ZDUSSCGKSA-N
MW324.38 g/mol
LogP2.77
Rot. Bonds4

About (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid

(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid (PubChem CID 70092681) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
PubChem CID70092681
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
SMILESC[C@@H]1Nc2cc(C(=O)O)ccc2CN(CCc2ccccc2)C1=O
InChIInChI=1S/C19H20N2O3/c1-13-18(22)21(10-9-14-5-3-2-4-6-14)12-16-8-7-15(19(23)24)11-17(16)20-13/h2-8,11,13,20H,9-10,12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyOQHMJTCWMXDOOY-ZDUSSCGKSA-N
XLogP2.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(4-carbamimidoylphenyl)-N,2-dimethyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxamide
CID 22451856
4-(carboxymethyl)-3-oxo-2-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid
CID 23297797
benzyl N-[[4-[methyl-[(2R)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carbonyl]amino]phenyl]methylideneamino]carbamate
CID 70094227
2-[(2S)-3-oxo-4-(2-phenylethyl)-8-(2-piperazin-1-ylethylcarbamoyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57285106
2-[(2R)-8-[[4-(aminomethyl)phenyl]methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57294253
2-[(2R)-8-[(4-aminophenyl)methylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345306
1-benzyl-3-oxo-2,4-dihydroquinoxaline-6-carboxylic acid
CID 164652934
2-[(2R)-8-[2-(1-methylimidazol-2-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 57112042
2-[8-carboxy-4-(3-methylbutyl)-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 23297695
2-[8-[2-(1-methylimidazol-4-yl)ethylcarbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetate
CID 22451985
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
2-[(2R)-8-[[4-[[[(2S)-2-aminopropanoyl]amino]methyl]phenyl]carbamoyl]-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]acetic acid
CID 21345314

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
The IUPAC name of (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid (CID 70092681) is (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid.
What is the SMILES notation for (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
The canonical SMILES for (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid is C[C@@H]1Nc2cc(C(=O)O)ccc2CN(CCc2ccccc2)C1=O.
What is the InChIKey of (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
The InChIKey is OQHMJTCWMXDOOY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-13-18(22)21(10-9-14-5-3-2-4-6-14)12-16-8-7-15(19(23)24)11-17(16)20-13/h2-8,11,13,20H,9-10,12H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid?
(2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid has a molecular weight of 324.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-oxo-4-(2-phenylethyl)-2,5-dihydro-1H-1,4-benzodiazepine-8-carboxylic acid is sourced from PubChem (CID 70092681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).