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

• ChemBase ID: 200199
• Molecular Formular: C22H27NO6S
• Molecular Mass: 433.51788
• Monoisotopic Mass: 433.15590859
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)CCSC)C)CCCC3
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2CCCC1)C
• InChI: InChI=1S/C22H27NO6S/c1-12-18(28-13(2)20(24)23-17(21(25)26)10-11-30-3)9-8-15-14-6-4-5-7-16(14)22(27)29-19(12)15/h8-9,13,17H,4-7,10-11H2,1-3H3,(H,23,24)(H,25,26)/t13?,17-/m0/s1
• InChIKey: OVWWBQCEJLPKSS-RUINGEJQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256109
• PubChem CID: 16399583

CALCULATED PROPERTIES

• Acid pKa: 3.5233686
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.451926
• LogD (pH = 7.4): 0.05284802
• Log P: 3.4211233
• Molar Refractivity: 114.0565 cm^3
• Polarizability: 44.342316 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