(2S)-3-methyl-2-[(pyrrolidine-1-carbonyl)amino]pentanoic acid

• ChemBase ID: 272883
• Molecular Formular: C11H20N2O3
• Molecular Mass: 228.2881
• Monoisotopic Mass: 228.14739251
• SMILES: C(=O)(N[C@H](C(=O)O)C(CC)C)N1CCCC1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)N1CCCC1)C
• InChI: InChI=1S/C11H20N2O3/c1-3-8(2)9(10(14)15)12-11(16)13-6-4-5-7-13/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)/t8?,9-/m0/s1
• InChIKey: KTOQGKOUGRAJPY-GKAPJAKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(pyrrolidine-1-carbonyl)amino]pentanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoic acid
• Synonyms: (2S)-3-methyl-2-[(pyrrolidin-1-yl)carbonylamino]pentanoic acid

Database IDs

• MDL Number: MFCD04173249
• PubChem SID: 164328793
• PubChem CID: 664038

CALCULATED PROPERTIES

• Acid pKa: 4.2152824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.21243116
• LogD (pH = 7.4): -1.9311979
• Log P: 1.0918032
• Molar Refractivity: 59.5488 cm^3
• Polarizability: 23.17595 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%