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

• ChemBase ID: 189245
• Molecular Formular: C25H37NO5
• Molecular Mass: 431.56498
• Monoisotopic Mass: 431.26717329
• SMILES: [C@@]12(C([C@@](C(=O)OC)(CCC2)C)CCC(=C)[C@@H]1CCc1c(occ1)CNC(C(=O)O)C)C
• Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C1CCC(=C)[C@@H]2CCc1ccoc1CNC(C(=O)O)C)C
• InChI: InChI=1S/C25H37NO5/c1-16-7-10-21-24(3,12-6-13-25(21,4)23(29)30-5)19(16)9-8-18-11-14-31-20(18)15-26-17(2)22(27)28/h11,14,17,19,21,26H,1,6-10,12-13,15H2,2-5H3,(H,27,28)/t17?,19-,21?,24+,25-/m0/s1
• InChIKey: WSZZGSWXNSKKNT-UNAAHQEJSA-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}propanoic 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}propanoic acid

Database IDs

• PubChem SID: 164245155
• PubChem CID: 16397284

CALCULATED PROPERTIES

• Acid pKa: 3.2348552
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4360893
• LogD (pH = 7.4): 2.1331382
• Log P: 2.43591
• Molar Refractivity: 118.4772 cm^3
• Polarizability: 46.89698 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds