2-{[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 188655
• Molecular Formular: C27H41NO5S
• Molecular Mass: 491.68314
• Monoisotopic Mass: 491.27054442
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNC(C(=O)O)CCSC)C
• Canonical SMILES: CSCCC(C(=O)O)NCc1occc1CC[C@H]1C(=C)CCC2[C@]1(C)CCC[C@]2(C)C(=O)OC
• InChI: InChI=1S/C27H41NO5S/c1-18-7-10-23-26(2,13-6-14-27(23,3)25(31)32-4)20(18)9-8-19-11-15-33-22(19)17-28-21(24(29)30)12-16-34-5/h11,15,20-21,23,28H,1,6-10,12-14,16-17H2,2-5H3,(H,29,30)/t20-,21?,23?,26+,27-/m0/s1
• InChIKey: LVEZIJYFNHXBKG-WDCKYTKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-decahydronaphthalen-1-yl]ethyl}furan-2-yl)methyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{[(3-{2-[(1S,5S,8aR)-5-(methoxycarbonyl)-5,8a-dimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]ethyl}furan-2-yl)methyl]amino}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164244565
• PubChem CID: 16397158

CALCULATED PROPERTIES

• Acid pKa: 3.444882
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1133614
• LogD (pH = 7.4): 2.8273373
• Log P: 3.1101165
• Molar Refractivity: 135.5659 cm^3
• Polarizability: 53.637894 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds