(2S,3R)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylpentanoic acid

• ChemBase ID: 198838
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC)C
• InChI: InChI=1S/C20H25NO6/c1-5-11(2)18(19(23)24)21-17(22)9-8-15-12(3)14-7-6-13(26-4)10-16(14)27-20(15)25/h6-7,10-11,18H,5,8-9H2,1-4H3,(H,21,22)(H,23,24)/t11-,18+/m1/s1
• InChIKey: PAAMQQBUSSMOMF-ZMZPIMSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-[3-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S,3R)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164254748
• PubChem CID: 1802901

CALCULATED PROPERTIES

• Acid pKa: 3.645715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.83378315
• LogD (pH = 7.4): -0.6414809
• Log P: 2.6850739
• Molar Refractivity: 98.4123 cm^3
• Polarizability: 38.40149 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds