2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid

C20H19N3O5 — CID 18396555

IUPAC2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
SMILESCC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)O)c2ccccc21
InChIInChI=1S/C20H19N3O5/c1-13(24)22-11-15(21-19(27)14-7-3-2-4-8-14)20(28)23(12-18(25)26)17-10-6-5-9-16(17)22/h2-10,15H,11-12H2,1H3,(H,21,27)(H,25,26)/t15-/m0/s1
InChIKeyVGMNYIDOPSZVGQ-HNNXBMFYSA-N
MW381.39 g/mol
LogP1.27
Rot. Bonds4

About 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid

2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid (PubChem CID 18396555) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
PubChem CID18396555
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
SMILESCC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)O)c2ccccc21
InChIInChI=1S/C20H19N3O5/c1-13(24)22-11-15(21-19(27)14-7-3-2-4-8-14)20(28)23(12-18(25)26)17-10-6-5-9-16(17)22/h2-10,15H,11-12H2,1H3,(H,21,27)(H,25,26)/t15-/m0/s1
InChIKeyVGMNYIDOPSZVGQ-HNNXBMFYSA-N
XLogP1.27
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(2-oxopropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947680
benzyl 2-[(3S)-3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetate
CID 57080557
3-[[2-[3-benzamido-4-oxo-1-(3-oxobutanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 18465663
(3S)-3-[[2-[(3S)-1-acetyl-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947400
(3S)-3-[[2-(3-benzamido-1-benzoyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetyl]amino]-4-oxobutanoic acid
CID 87137056
(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902590
actinium;(3S)-3-[[2-[(3S)-3-benzamido-1-(2-hydroxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59902589
N-[(3S)-1-acetyl-5-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]-2-oxo-2-phenylacetamide
CID 59960917
(3S)-3-[[2-[(3S)-3-benzamido-4-oxo-1-(3-phenylpropanoyl)-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59947876
N-[1-acetyl-4-oxo-5-[2-oxo-2-[[(3S)-5-oxo-2-phenylmethoxyoxolan-3-yl]amino]ethyl]-2,3-dihydro-1,5-benzodiazepin-3-yl]-3,5-dichloro-4-hydroxybenzamide
CID 59457026
methyl 2-(3-benzamido-2-oxo-3,4-dihydroquinolin-1-yl)acetate
CID 70129962
(3S)-3-[[2-[(3S)-1-[(2S)-2-acetyloxypropanoyl]-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetyl]amino]-4-oxobutanoic acid
CID 59120995

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid (CID 18396555) is 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid is CC(=O)N1C[C@H](NC(=O)c2ccccc2)C(=O)N(CC(=O)O)c2ccccc21.
What is the InChIKey of 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
The InChIKey is VGMNYIDOPSZVGQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13(24)22-11-15(21-19(27)14-7-3-2-4-8-14)20(28)23(12-18(25)26)17-10-6-5-9-16(17)22/h2-10,15H,11-12H2,1H3,(H,21,27)(H,25,26)/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid?
2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid has a molecular weight of 381.39 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-acetyl-3-benzamido-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 18396555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).