(2S)-2-{3-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido}-3-phenylpropanoic acid

• ChemBase ID: 211532
• Molecular Formular: C26H28N2O7
• Molecular Mass: 480.50972
• Monoisotopic Mass: 480.18965125
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NCCC(=O)N[C@H](C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C26H28N2O7/c1-15-18-9-10-21(34-3)16(2)24(18)35-26(33)19(15)14-23(30)27-12-11-22(29)28-20(25(31)32)13-17-7-5-4-6-8-17/h4-10,20H,11-14H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)/t20-/m0/s1
• InChIKey: SKVKIAVEHNRVCJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{3-[2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]propanamido}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{3-[2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamido]propanamido}-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164267442
• PubChem CID: 16403921

CALCULATED PROPERTIES

• Acid pKa: 3.8885643
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.5931975
• LogD (pH = 7.4): -1.0095437
• Log P: 2.2099185
• Molar Refractivity: 127.3778 cm^3
• Polarizability: 49.13151 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds