(2S,3S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylpentanoic acid

• ChemBase ID: 198987
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)[C@H](CC)C)C)C)Cc1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C)C
• InChI: InChI=1S/C27H31NO6/c1-6-15(2)23(26(30)31)28-25(29)18(5)33-22-13-12-20-16(3)21(14-19-10-8-7-9-11-19)27(32)34-24(20)17(22)4/h7-13,15,18,23H,6,14H2,1-5H3,(H,28,29)(H,30,31)/t15-,18?,23-/m0/s1
• InChIKey: LRBDFTCHXNSVFG-NQFMHRAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3S)-2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-3-methylpentanoic acid

Database IDs

• PubChem SID: 164254897
• PubChem CID: 16399305

CALCULATED PROPERTIES

• Acid pKa: 3.6059701
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3651216
• LogD (pH = 7.4): 1.9137722
• Log P: 5.2547197
• Molar Refractivity: 127.8606 cm^3
• Polarizability: 49.719116 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds