2-[(propan-2-yl)amino]acetic acid

• ChemBase ID: 260864
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: C(=O)(CNC(C)C)O
• Canonical SMILES: CC(NCC(=O)O)C
• InChI: InChI=1S/C5H11NO2/c1-4(2)6-3-5(7)8/h4,6H,3H2,1-2H3,(H,7,8)
• InChIKey: HEPOIJKOXBKKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]acetic acid
• IUPAC Traditional name: (isopropylamino)acetic acid
• Synonyms: 2-(propan-2-ylamino)acetic acid; N-isopropylglycine; 2-(Isopropylamino)acetic acid

Database IDs

• CAS Number: 3183-21-9
• MDL Number: MFCD06208781
• PubChem SID: 164316774
• PubChem CID: 414244

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.4130976
• Log P: -2.4128714
• Molar Refractivity: 29.9454 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.2958353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.413017

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.286

Product Information

• Purity: 95%; 95+%