(2S)-2-(adamantan-1-ylformamido)propanoic acid

• ChemBase ID: 280492
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C12(C(=O)N[C@H](C(=O)O)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C14H21NO3/c1-8(12(16)17)15-13(18)14-5-9-2-10(6-14)4-11(3-9)7-14/h8-11H,2-7H2,1H3,(H,15,18)(H,16,17)/t8-,9?,10?,11?,14?/m0/s1
• InChIKey: XJILXAHMXXGCHL-PWFXGISBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(adamantan-1-ylformamido)propanoic acid
• IUPAC Traditional name: (2S)-2-(adamantan-1-ylformamido)propanoic acid
• Synonyms: (2S)-2-[(1-adamantylcarbonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD08485584
• PubChem SID: 180666023
• PubChem CID: 7058449

CALCULATED PROPERTIES

• Acid pKa: 4.1179805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44649172
• LogD (pH = 7.4): -1.2444026
• Log P: 1.8432573
• Molar Refractivity: 65.6857 cm^3
• Polarizability: 26.083776 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.061

Product Information

• Purity: 95%