4-[(2R)-3-phenyl-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]butanoic acid

• ChemBase ID: 215506
• Molecular Formular: C30H32N2O7
• Molecular Mass: 532.58428
• Monoisotopic Mass: 532.22095137
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@@H](C(=O)NCCCC(=O)O)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)NCCCC(=O)O)Cc1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C30H32N2O7/c1-17-19(3)38-25-16-26-23(15-22(17)25)18(2)21(30(37)39-26)11-12-27(33)32-24(14-20-8-5-4-6-9-20)29(36)31-13-7-10-28(34)35/h4-6,8-9,15-16,24H,7,10-14H2,1-3H3,(H,31,36)(H,32,33)(H,34,35)/t24-/m1/s1
• InChIKey: OGKRLWHQJVPVSA-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2R)-3-phenyl-2-(3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]butanoic acid
• IUPAC Traditional name: 4-[(2R)-3-phenyl-2-(3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanamido]butanoic acid

Database IDs

• PubChem SID: 164271416
• PubChem CID: 16406087

CALCULATED PROPERTIES

• Acid pKa: 4.0635977
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0109735
• LogD (pH = 7.4): 0.33803242
• Log P: 3.4595044
• Molar Refractivity: 144.2614 cm^3
• Polarizability: 56.393024 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds