(2S)-2-[2-(adamantan-1-yl)acetamido]pentanedioic acid

• ChemBase ID: 467901
• Molecular Formular: C17H25NO5
• Molecular Mass: 323.3841
• Monoisotopic Mass: 323.17327291
• SMILES: C12(CC(=O)N[C@H](C(=O)O)CCC(=O)O)CC3CC(C2)CC(C1)C3
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C17H25NO5/c19-14(18-13(16(22)23)1-2-15(20)21)9-17-6-10-3-11(7-17)5-12(4-10)8-17/h10-13H,1-9H2,(H,18,19)(H,20,21)(H,22,23)/t10?,11?,12?,13-,17?/m0/s1
• InChIKey: CTUVATLHXUAZGQ-RQYMUSGFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(adamantan-1-yl)acetamido]pentanedioic acid
• IUPAC Traditional name: (2S)-2-[2-(adamantan-1-yl)acetamido]pentanedioic acid
• Synonyms: (2S)-2-[(1-adamantylacetyl)amino]pentanedioic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6863866
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5320272
• LogD (pH = 7.4): -4.83152
• Log P: 1.4227409
• Molar Refractivity: 81.0253 cm^3
• Polarizability: 32.186363 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.01
• LOG S: -3.28
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 7