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

• ChemBase ID: 210117
• Molecular Formular: C24H28N2O7
• Molecular Mass: 456.48832
• Monoisotopic Mass: 456.18965125
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C24H28N2O7/c1-5-12(2)22(23(29)30)26-21(28)10-25-20(27)7-6-15-14(4)17-8-16-13(3)11-32-18(16)9-19(17)33-24(15)31/h8-9,11-12,22H,5-7,10H2,1-4H3,(H,25,27)(H,26,28)(H,29,30)/t12-,22+/m1/s1
• InChIKey: OBLHLIOOHYDCRI-IPQOISQHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266027
• PubChem CID: 1789892

CALCULATED PROPERTIES

• Acid pKa: 3.9785967
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8799623
• LogD (pH = 7.4): -0.7612148
• Log P: 2.4100068
• Molar Refractivity: 118.6349 cm^3
• Polarizability: 46.911068 Å^3
• Polar Surface Area: 134.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds