(2S,3S)-3-methyl-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase ID: 189222
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(=O)c2c(c3c(o1)cc(OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)cc3)CCCC2
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C21H25NO6/c1-3-12(2)19(20(24)25)22-18(23)11-27-13-8-9-15-14-6-4-5-7-16(14)21(26)28-17(15)10-13/h8-10,12,19H,3-7,11H2,1-2H3,(H,22,23)(H,24,25)/t12-,19-/m0/s1
• InChIKey: RIVJPCNBZYSPSH-BUXKBTBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164245132
• PubChem CID: 1789549

CALCULATED PROPERTIES

• Acid pKa: 3.4145288
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9458988
• LogD (pH = 7.4): -0.37962565
• Log P: 3.019573
• Molar Refractivity: 101.0293 cm^3
• Polarizability: 39.516773 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds