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

• ChemBase ID: 222246
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C15H17N3O5/c1-23-13(20)6-7-16-12(19)8-11-15(22)17-10-5-3-2-4-9(10)14(21)18-11/h2-5,11H,6-8H2,1H3,(H,16,19)(H,17,22)(H,18,21)/t11-/m0/s1
• InChIKey: JIBKZCBPIMXNPQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278156
• PubChem CID: 39377846

CALCULATED PROPERTIES

• Acid pKa: 12.017866
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.15882272
• LogD (pH = 7.4): -0.15883249
• Log P: -0.15882255
• Molar Refractivity: 81.1383 cm^3
• Polarizability: 30.47129 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds