(2S)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 190851
• Molecular Formular: C21H25NO6S
• Molecular Mass: 419.4913
• Monoisotopic Mass: 419.14025853
• SMILES: c12c3c(oc(=O)c1CCCC2)cc(cc3OCC(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c1CCCCc1c(=O)o2
• InChI: InChI=1S/C21H25NO6S/c1-12-9-16(27-11-18(23)22-15(20(24)25)7-8-29-2)19-13-5-3-4-6-14(13)21(26)28-17(19)10-12/h9-10,15H,3-8,11H2,1-2H3,(H,22,23)(H,24,25)/t15-/m0/s1
• InChIKey: FHJZOPHZKMJKRT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-({3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[2-({3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl}oxy)acetamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164246761
• PubChem CID: 1755634

CALCULATED PROPERTIES

• Acid pKa: 3.2469158
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.61925185
• LogD (pH = 7.4): -0.5844565
• Log P: 2.852359
• Molar Refractivity: 109.5626 cm^3
• Polarizability: 42.50971 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds