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

• ChemBase ID: 222360
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2)C
• InChI: InChI=1S/C16H19N3O5/c1-9(16(23)24-2)17-13(20)8-7-12-15(22)18-11-6-4-3-5-10(11)14(21)19-12/h3-6,9,12H,7-8H2,1-2H3,(H,17,20)(H,18,22)(H,19,21)/t9-,12-/m0/s1
• InChIKey: UIXKRFNIFMCJQD-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278270
• PubChem CID: 39378001

CALCULATED PROPERTIES

• Acid pKa: 11.754022
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.46158978
• LogD (pH = 7.4): 0.4615725
• Log P: 0.46159017
• Molar Refractivity: 85.6878 cm^3
• Polarizability: 32.29556 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