(2S)-2-[(2S,3R)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-methylpentanamido]-3-phenylpropanoic acid

• ChemBase ID: 215096
• Molecular Formular: C31H34N2O7
• Molecular Mass: 546.61086
• Monoisotopic Mass: 546.23660144
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C31H34N2O7/c1-5-17(2)28(29(35)32-24(30(36)37)13-20-9-7-6-8-10-20)33-27(34)12-11-21-19(4)23-14-22-18(3)16-39-25(22)15-26(23)40-31(21)38/h6-10,14-17,24,28H,5,11-13H2,1-4H3,(H,32,35)(H,33,34)(H,36,37)/t17-,24+,28+/m1/s1
• InChIKey: FHUWRRSCCRAFSL-WXZRHKHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S,3R)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-3-methylpentanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S,3R)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-3-methylpentanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271006
• PubChem CID: 16405736

CALCULATED PROPERTIES

• Acid pKa: 4.083832
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.205901
• LogD (pH = 7.4): 1.5260519
• Log P: 4.6350975
• Molar Refractivity: 147.7478 cm^3
• Polarizability: 58.308735 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