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

• ChemBase ID: 222080
• Molecular Formular: C15H17N3O5
• Molecular Mass: 319.31258
• Monoisotopic Mass: 319.11682066
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C15H17N3O5/c1-8(15(22)23-2)16-12(19)7-11-14(21)17-10-6-4-3-5-9(10)13(20)18-11/h3-6,8,11H,7H2,1-2H3,(H,16,19)(H,17,21)(H,18,20)/t8-,11+/m1/s1
• InChIKey: KWWCBFUMEADSTI-KCJUWKMLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277990
• PubChem CID: 39377632

CALCULATED PROPERTIES

• Acid pKa: 11.700455
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.17292868
• LogD (pH = 7.4): 0.17290902
• Log P: 0.17292896
• Molar Refractivity: 80.9328 cm^3
• Polarizability: 30.47129 Å^3
• Polar Surface Area: 113.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds