(2S)-2-[(4-tert-butylphenyl)formamido]propanoic acid

• ChemBase ID: 280457
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(N[C@H](C(=O)O)C)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H19NO3/c1-9(13(17)18)15-12(16)10-5-7-11(8-6-10)14(2,3)4/h5-9H,1-4H3,(H,15,16)(H,17,18)/t9-/m0/s1
• InChIKey: KGSUAYOKUTTZHA-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-tert-butylphenyl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(4-tert-butylphenyl)formamido]propanoic acid
• Synonyms: (2S)-2-[(4-tert-butylbenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD06858236
• PubChem SID: 180665988
• PubChem CID: 749020

CALCULATED PROPERTIES

• Acid pKa: 3.4083977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5598091
• LogD (pH = 7.4): -0.76141584
• Log P: 2.639366
• Molar Refractivity: 69.2775 cm^3
• Polarizability: 26.49227 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.789

Product Information

• Purity: 95%