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

• ChemBase ID: 191907
• Molecular Formular: C21H25NO6S
• Molecular Mass: 419.4913
• Monoisotopic Mass: 419.14025853
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(C(=O)N[C@H](C(=O)O)CCSC)C)cc3)CCCC2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C21H25NO6S/c1-12(19(23)22-17(20(24)25)9-10-29-2)27-13-7-8-15-14-5-3-4-6-16(14)21(26)28-18(15)11-13/h7-8,11-12,17H,3-6,9-10H2,1-2H3,(H,22,23)(H,24,25)/t12?,17-/m0/s1
• InChIKey: LTKATAYITAICPH-TYJDENFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247817
• PubChem CID: 16397754

CALCULATED PROPERTIES

• Acid pKa: 3.410187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8298724
• LogD (pH = 7.4): -0.4926179
• Log P: 2.9077017
• Molar Refractivity: 109.0153 cm^3
• Polarizability: 42.581783 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