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

• ChemBase ID: 222945
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CCC(=O)NCCC(=O)OC
• Canonical SMILES: COC(=O)CCNC(=O)CC[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C16H19N3O5/c1-24-14(21)8-9-17-13(20)7-6-12-16(23)18-11-5-3-2-4-10(11)15(22)19-12/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,23)(H,19,22)/t12-/m0/s1
• InChIKey: SUWFYIYXAYEECF-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278855
• PubChem CID: 45490588

CALCULATED PROPERTIES

• Acid pKa: 12.031881
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.12983815
• LogD (pH = 7.4): 0.12982902
• Log P: 0.12983866
• Molar Refractivity: 85.8933 cm^3
• Polarizability: 32.29556 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