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

• ChemBase ID: 224400
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2)CC(C)C
• InChI: InChI=1S/C18H23N3O5/c1-10(2)8-14(18(25)26-3)19-15(22)9-13-17(24)20-12-7-5-4-6-11(12)16(23)21-13/h4-7,10,13-14H,8-9H2,1-3H3,(H,19,22)(H,20,24)(H,21,23)/t13-,14-/m0/s1
• InChIKey: AZYXBXFIDGPPJP-KBPBESRZSA-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}-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}-4-methylpentanoate

Database IDs

• PubChem SID: 164280310
• PubChem CID: 51052353

CALCULATED PROPERTIES

• Acid pKa: 11.768074
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4270389
• LogD (pH = 7.4): 1.427022
• Log P: 1.4270391
• Molar Refractivity: 94.6064 cm^3
• Polarizability: 35.949776 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