2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid

C20H20ClN3O4 — CID 59756267

IUPAC2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2Cl)c2ccccc2CN1C(=O)NCC(=O)O
InChIInChI=1S/C20H20ClN3O4/c1-13-11-24(19(27)15-7-3-4-8-16(15)21)17-9-5-2-6-14(17)12-23(13)20(28)22-10-18(25)26/h2-9,13H,10-12H2,1H3,(H,22,28)(H,25,26)/t13-/m1/s1
InChIKeyRUOKNVCMXVVMAR-CYBMUJFWSA-N
MW401.85 g/mol
LogP2.99
Rot. Bonds3

About 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid

2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid (PubChem CID 59756267) has the molecular formula C20H20ClN3O4 and a molecular weight of 401.85 g/mol. Its IUPAC name is 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
PubChem CID59756267
Molecular FormulaC20H20ClN3O4
Molecular Weight401.85 g/mol
Exact Mass401.11
IUPAC Name2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid
SMILESC[C@@H]1CN(C(=O)c2ccccc2Cl)c2ccccc2CN1C(=O)NCC(=O)O
InChIInChI=1S/C20H20ClN3O4/c1-13-11-24(19(27)15-7-3-4-8-16(15)21)17-9-5-2-6-14(17)12-23(13)20(28)22-10-18(25)26/h2-9,13H,10-12H2,1H3,(H,22,28)(H,25,26)/t13-/m1/s1
InChIKeyRUOKNVCMXVVMAR-CYBMUJFWSA-N
XLogP2.99
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid with MolForge

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 2380399
2-chloro-N-[(2S)-1-(3-chloro-2-methylanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 2452785
tert-butyl 2-[3-[(4-chlorobenzoyl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
CID 14590298
(2S)-2-[(2-chlorobenzoyl)amino]propionic acid [2-keto-2-(4-phenylpiperazino)ethyl] ester
CID 25163553
{3-[3-(4-Chloro-phenyl)-ureido]-2-oxo-2,3,4,5-tetrahydro-benzo[b]azepin-1-yl}-acetic acid tert-butyl ester
CID 19766169
Glycine, N-(N-(4-chlorobenzoyl)-N-(2,6-dimethylphenyl)glycyl)-
CID 3054599
5-(2-chlorobenzoyl)-4-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-2-one
CID 2824987
2-chloro-N-[3-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-3-oxopropyl]benzamide
CID 24981669
4-Deschloro-2-chlorobenzoyl Rebapimide
CID 13342115
1-(2-chlorophenyl)-3-(1,4-dimethyl-2,5-dioxo-3H-1,4-benzodiazepin-3-yl)urea
CID 71461254
2-({2-[Allyl(4-chlorobenzoyl)amino]benzoyl}amino)acetic acid
CID 2801117
2-[[2-[(2-chlorophenyl)methyl-methylamino]acetyl]amino]-N-cyclopropylbenzamide
CID 9057758

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid (CID 59756267) is 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid is C[C@@H]1CN(C(=O)c2ccccc2Cl)c2ccccc2CN1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
The InChIKey is RUOKNVCMXVVMAR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20ClN3O4/c1-13-11-24(19(27)15-7-3-4-8-16(15)21)17-9-5-2-6-14(17)12-23(13)20(28)22-10-18(25)26/h2-9,13H,10-12H2,1H3,(H,22,28)(H,25,26)/t13-/m1/s1.
What are the key properties of 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid?
2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid has a molecular weight of 401.85 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-(2-chlorobenzoyl)-3-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 59756267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).