(2S,3S)-3-methyl-2-{2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetamido}pentanoic acid

• ChemBase ID: 205041
• Molecular Formular: C23H24N2O7
• Molecular Mass: 440.44586
• Monoisotopic Mass: 440.15835112
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C23H24N2O7/c1-3-13(2)21(22(28)29)25-19(26)11-24-20(27)12-31-14-8-9-16-15-6-4-5-7-17(15)23(30)32-18(16)10-14/h4-10,13,21H,3,11-12H2,1-2H3,(H,24,27)(H,25,26)(H,28,29)/t13-,21-/m0/s1
• InChIKey: SKBIEKVODOEATC-ZSEKCTLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-{2-[2-({6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]acetamido}pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-{2-[2-({6-oxobenzo[c]chromen-3-yl}oxy)acetamido]acetamido}pentanoic acid

Database IDs

• PubChem SID: 164260951
• PubChem CID: 1771729

CALCULATED PROPERTIES

• Acid pKa: 3.6766891
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.114575796
• LogD (pH = 7.4): -1.3788217
• Log P: 1.9359012
• Molar Refractivity: 113.1844 cm^3
• Polarizability: 45.164284 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds