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

• ChemBase ID: 224279
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: C1(=O)N[C@H](C(=O)Nc2c1cccc2)CC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)C[C@@H]1NC(=O)c2c(NC1=O)cccc2
• InChI: InChI=1S/C17H21N3O5/c1-9(2)14(17(24)25-3)20-13(21)8-12-16(23)18-11-7-5-4-6-10(11)15(22)19-12/h4-7,9,12,14H,8H2,1-3H3,(H,18,23)(H,19,22)(H,20,21)/t12-,14-/m0/s1
• InChIKey: MXTFVRXMWOVQPY-JSGCOSHPSA-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}-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-{2-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamido}-3-methylbutanoate

Database IDs

• PubChem SID: 164280189
• PubChem CID: 51052258

CALCULATED PROPERTIES

• Acid pKa: 11.725383
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0604239
• LogD (pH = 7.4): 1.0604054
• Log P: 1.0604242
• Molar Refractivity: 89.9284 cm^3
• Polarizability: 34.1218 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