(2S)-5-carbamimidamido-2-{[(1S,4R)-1,3,4-tris(acetyloxy)-5-hydroxycyclohexyl]formamido}pentanoic acid

• ChemBase ID: 182246
• Molecular Formular: C19H30N4O10
• Molecular Mass: 474.4623
• Monoisotopic Mass: 474.19619318
• SMILES: [C@@]1(C(=O)N[C@H](C(=O)O)CCCNC(=N)N)(CC([C@@H](C(C1)O)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1C[C@@](OC(=O)C)(CC([C@H]1OC(=O)C)O)C(=O)N[C@H](C(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C19H30N4O10/c1-9(24)31-14-8-19(33-11(3)26,7-13(27)15(14)32-10(2)25)17(30)23-12(16(28)29)5-4-6-22-18(20)21/h12-15,27H,4-8H2,1-3H3,(H,23,30)(H,28,29)(H4,20,21,22)/t12-,13?,14?,15+,19-/m0/s1
• InChIKey: UMBAPUXRILOHDX-NYZSYXLISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-{[(1S,4R)-1,3,4-tris(acetyloxy)-5-hydroxycyclohexyl]formamido}pentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-{[(1S,4R)-1,3,4-tris(acetyloxy)-5-hydroxycyclohexyl]formamido}pentanoic acid

Database IDs

• PubChem SID: 164238156
• PubChem CID: 42648518

CALCULATED PROPERTIES

• Acid pKa: 3.1756084
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -4.4653034
• LogD (pH = 7.4): -4.463633
• Log P: -4.4636545
• Molar Refractivity: 117.8829 cm^3
• Polarizability: 43.056107 Å^3
• Polar Surface Area: 227.43 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds