(2S)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 202001
• Molecular Formular: C24H27NO6S
• Molecular Mass: 457.53928
• Monoisotopic Mass: 457.15590859
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)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)oc2c1CCCC2
• InChI: InChI=1S/C24H27NO6S/c1-13-14(7-8-22(26)25-18(23(27)28)9-10-32-2)24(29)31-20-12-21-17(11-16(13)20)15-5-3-4-6-19(15)30-21/h11-12,18H,3-10H2,1-2H3,(H,25,26)(H,27,28)/t18-/m0/s1
• InChIKey: UJQRCNRDMFFKRT-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-(3-{7-methyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanamido)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164257911
• PubChem CID: 1762746

CALCULATED PROPERTIES

• Acid pKa: 3.5037732
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.549496
• LogD (pH = 7.4): 0.16331427
• Log P: 3.537581
• Molar Refractivity: 121.796 cm^3
• Polarizability: 47.927082 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