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

• ChemBase ID: 199167
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)C(C)C)C)cc3)CCCC2
• Canonical SMILES: O=C(C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C21H25NO6/c1-11(2)18(20(24)25)22-19(23)12(3)27-13-8-9-15-14-6-4-5-7-16(14)21(26)28-17(15)10-13/h8-12,18H,4-7H2,1-3H3,(H,22,23)(H,24,25)/t12?,18-/m0/s1
• InChIKey: LQECMMNXGMMWGH-ZJFPTPTDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255077
• PubChem CID: 16399344

CALCULATED PROPERTIES

• Acid pKa: 3.4132612
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0688812
• LogD (pH = 7.4): -0.2557585
• Log P: 3.1437685
• Molar Refractivity: 100.9222 cm^3
• Polarizability: 39.516624 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds