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

• ChemBase ID: 215231
• Molecular Formular: C29H30N2O8
• Molecular Mass: 534.5571
• Monoisotopic Mass: 534.20021593
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)N[C@@H](C(=O)NCCCC(=O)O)c1ccc(cc1)O
• Canonical SMILES: O=C(N[C@H](c1ccc(cc1)O)C(=O)NCCCC(=O)O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C29H30N2O8/c1-15-17(3)38-23-14-24-22(13-21(15)23)16(2)20(29(37)39-24)10-11-25(33)31-27(18-6-8-19(32)9-7-18)28(36)30-12-4-5-26(34)35/h6-9,13-14,27,32H,4-5,10-12H2,1-3H3,(H,30,36)(H,31,33)(H,34,35)/t27-/m1/s1
• InChIKey: HLRMXHZNVYJYMM-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271141
• PubChem CID: 16405850

CALCULATED PROPERTIES

• Acid pKa: 3.9800243
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.3385608
• LogD (pH = 7.4): -0.30675796
• Log P: 2.8672779
• Molar Refractivity: 141.4873 cm^3
• Polarizability: 55.178085 Å^3
• Polar Surface Area: 155.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds