(2S)-4-(ethylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid

• ChemBase ID: 202637
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)CCSCC
• Canonical SMILES: CCSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O
• InChI: InChI=1S/C19H23NO6S/c1-3-27-9-8-15(18(23)24)20-17(22)7-6-14-11(2)13-5-4-12(21)10-16(13)26-19(14)25/h4-5,10,15,21H,3,6-9H2,1-2H3,(H,20,22)(H,23,24)/t15-/m0/s1
• InChIKey: FENTVIBLSFHPKL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(ethylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]butanoic acid
• IUPAC Traditional name: (2S)-4-(ethylsulfanyl)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanamido]butanoic acid

Database IDs

• PubChem SID: 164258547
• PubChem CID: 6351715

CALCULATED PROPERTIES

• Acid pKa: 3.6257699
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.23880361
• LogD (pH = 7.4): -1.3736655
• Log P: 2.1115744
• Molar Refractivity: 102.2199 cm^3
• Polarizability: 39.566467 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds