(2S)-2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid

• ChemBase ID: 200897
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c12oc(=O)c3c(c2ccc(c1CN[C@H](C(=O)O)CC(C)C)O)CCCC3
• Canonical SMILES: CC(C[C@@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C20H25NO5/c1-11(2)9-16(19(23)24)21-10-15-17(22)8-7-13-12-5-3-4-6-14(12)20(25)26-18(13)15/h7-8,11,16,21-22H,3-6,9-10H2,1-2H3,(H,23,24)/t16-/m0/s1
• InChIKey: PTFLFGVMVRNUKD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[({3-hydroxy-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[({3-hydroxy-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-4-yl}methyl)amino]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164256807
• PubChem CID: 16399739

CALCULATED PROPERTIES

• Acid pKa: 1.2723767
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.954278
• LogD (pH = 7.4): 0.13376784
• Log P: 0.98618466
• Molar Refractivity: 97.0685 cm^3
• Polarizability: 37.881454 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds