2-[2-(adamantan-1-yl)acetamido]-3-hydroxypropanoic acid

• ChemBase ID: 838972
• Molecular Formular: C15H23NO4
• Molecular Mass: 281.34742
• Monoisotopic Mass: 281.16270822
• SMILES: C12(CC(=O)NC(C(=O)O)CO)CC3CC(C2)CC(C1)C3
• Canonical SMILES: OCC(C(=O)O)NC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C15H23NO4/c17-8-12(14(19)20)16-13(18)7-15-4-9-1-10(5-15)3-11(2-9)6-15/h9-12,17H,1-8H2,(H,16,18)(H,19,20)
• InChIKey: CPQREZQJIQHREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(adamantan-1-yl)acetamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[2-(adamantan-1-yl)acetamido]-3-hydroxypropanoic acid
• Synonyms: 2-[(1-adamantylacetyl)amino]-3-hydroxypropanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9980698
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.78236175
• LogD (pH = 7.4): -2.4311993
• Log P: 0.7289816
• Molar Refractivity: 71.7786 cm^3
• Polarizability: 28.574587 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.83
• LOG S: -2.81
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5