(2S)-2-[(2S,3R)-2-{2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanamido]-3-phenylpropanoic acid

• ChemBase ID: 215105
• Molecular Formular: C31H37N3O8
• Molecular Mass: 579.64078
• Monoisotopic Mass: 579.25806516
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@@H](CC)C)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)CNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C)C
• InChI: InChI=1S/C31H37N3O8/c1-6-18(3)28(29(37)33-22(30(38)39)14-20-10-8-7-9-11-20)34-26(36)16-32-25(35)15-21-19(4)27-23(41-5)12-17(2)13-24(27)42-31(21)40/h7-13,18,22,28H,6,14-16H2,1-5H3,(H,32,35)(H,33,37)(H,34,36)(H,38,39)/t18-,22+,28+/m1/s1
• InChIKey: CQXVOXAPQCQGRM-LXTALYMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S,3R)-2-{2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]acetamido}-3-methylpentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S,3R)-2-{2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]acetamido}-3-methylpentanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271015
• PubChem CID: 16405743

CALCULATED PROPERTIES

• Acid pKa: 4.0438323
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.3010036
• LogD (pH = 7.4): -0.36495033
• Log P: 2.7684507
• Molar Refractivity: 153.5724 cm^3
• Polarizability: 59.561356 Å^3
• Polar Surface Area: 160.13 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds