(2S)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 198931
• Molecular Formular: C21H23NO6S
• Molecular Mass: 417.47542
• Monoisotopic Mass: 417.12460846
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H23NO6S/c1-11-10-27-17-9-18-15(8-14(11)17)12(2)13(21(26)28-18)4-5-19(23)22-16(20(24)25)6-7-29-3/h8-10,16H,4-7H2,1-3H3,(H,22,23)(H,24,25)/t16-/m0/s1
• InChIKey: CQFIPENQQSWWCU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164254841
• PubChem CID: 1803238

CALCULATED PROPERTIES

• Acid pKa: 3.5037568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8465541
• LogD (pH = 7.4): -0.53961706
• Log P: 2.8346543
• Molar Refractivity: 109.3235 cm^3
• Polarizability: 43.216476 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds