(2S,3R)-3-methyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid

• ChemBase ID: 207739
• Molecular Formular: C29H31NO6
• Molecular Mass: 489.55954
• Monoisotopic Mass: 489.21513772
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)C
• InChI: InChI=1S/C29H31NO6/c1-6-15(2)25(28(32)33)30-23(31)13-12-20-16(3)21-14-22-24(19-10-8-7-9-11-19)18(5)35-27(22)17(4)26(21)36-29(20)34/h7-11,14-15,25H,6,12-13H2,1-5H3,(H,30,31)(H,32,33)/t15-,25+/m1/s1
• InChIKey: ZLGJXOQFOWVJHX-BZQUYTCOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-methyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)pentanoic acid
• IUPAC Traditional name: (2S,3R)-3-methyl-2-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)pentanoic acid

Database IDs

• PubChem SID: 164263649
• PubChem CID: 1780759

CALCULATED PROPERTIES

• Acid pKa: 3.5994527
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4661322
• LogD (pH = 7.4): 2.0188253
• Log P: 5.3620768
• Molar Refractivity: 136.1173 cm^3
• Polarizability: 54.68694 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds