2-[(2S)-3-(4-hydroxyphenyl)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]acetic acid

• ChemBase ID: 215233
• Molecular Formular: C29H30N2O8
• Molecular Mass: 534.5571
• Monoisotopic Mass: 534.20021593
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccc(cc1)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(N[C@H](C(=O)NCC(=O)O)Cc1ccc(cc1)O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C29H30N2O8/c1-14-17(4)38-26-16(3)27-22(12-21(14)26)15(2)20(29(37)39-27)9-10-24(33)31-23(28(36)30-13-25(34)35)11-18-5-7-19(32)8-6-18/h5-8,12,23,32H,9-11,13H2,1-4H3,(H,30,36)(H,31,33)(H,34,35)/t23-/m0/s1
• InChIKey: KCTNECGHWIIAQD-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-3-(4-hydroxyphenyl)-2-(3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)propanamido]acetic acid
• IUPAC Traditional name: [(2S)-3-(4-hydroxyphenyl)-2-(3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)propanamido]acetic acid

Database IDs

• PubChem SID: 164271143
• PubChem CID: 16405852

CALCULATED PROPERTIES

• Acid pKa: 3.7429504
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.3863269
• LogD (pH = 7.4): -0.14736494
• Log P: 3.1436865
• Molar Refractivity: 141.8291 cm^3
• Polarizability: 55.107914 Å^3
• Polar Surface Area: 155.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds