(2S)-2-aminopent-4-ynoic acid

• ChemBase ID: 288365
• Molecular Formular: C5H7NO2
• Molecular Mass: 113.11458
• Monoisotopic Mass: 113.04767847
• SMILES: C#CC[C@H](N)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CC#C
• InChI: InChI=1S/C5H7NO2/c1-2-3-4(6)5(7)8/h1,4H,3,6H2,(H,7,8)/t4-/m0/s1
• InChIKey: DGYHPLMPMRKMPD-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminopent-4-ynoic acid
• IUPAC Traditional name: (S)-2-amino-4-pentynoic acid
• Synonyms: (S)-2-Aminopent-4-ynoic acid

Database IDs

• CAS Number: 23235-01-0
• MDL Number: MFCD00077855
• PubChem SID: 180673896
• PubChem CID: 168091

CALCULATED PROPERTIES

• Acid pKa: 2.1471238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6809363
• LogD (pH = 7.4): -2.6872406
• Log P: -2.6810064
• Molar Refractivity: 28.0839 cm^3
• Polarizability: 10.924374 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%