methyl (2S)-2-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}-3-phenylpropanoate

• ChemBase ID: 222737
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O5/c1-29-21(28)17(11-13-7-3-2-4-8-13)22-18(25)12-16-20(27)23-15-10-6-5-9-14(15)19(26)24-16/h2-10,16-17H,11-12H2,1H3,(H,22,25)(H,23,27)(H,24,26)/t16-,17-/m0/s1
• InChIKey: OLWAPXJAMAWAQU-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{2-[(3S)-2,5-dioxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-3-yl]acetamido}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}-3-phenylpropanoate

Database IDs

• PubChem SID: 164278647
• PubChem CID: 39378454

CALCULATED PROPERTIES

• Acid pKa: 11.729312
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8292551
• LogD (pH = 7.4): 1.8292366
• Log P: 1.8292553
• Molar Refractivity: 105.5518 cm^3
• Polarizability: 39.98162 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds