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

• ChemBase ID: 294528
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: CC#CC[C@H](N)C(=O)O
• Canonical SMILES: CC#CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C6H9NO2/c1-2-3-4-5(7)6(8)9/h5H,4,7H2,1H3,(H,8,9)/t5-/m0/s1
• InChIKey: VDWGCMRALYSYJV-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-aminohex-4-ynoic acid
• IUPAC Traditional name: (2S)-2-aminohex-4-ynoic acid
• Synonyms: (S)-2-Aminohex-4-ynoic acid

Database IDs

• CAS Number: 29834-76-2
• MDL Number: MFCD18252700
• PubChem SID: 180680059
• PubChem CID: 10654237

CALCULATED PROPERTIES

• Acid pKa: 2.2419908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.844359
• LogD (pH = 7.4): -1.8508385
• Log P: -1.8444084
• Molar Refractivity: 33.5847 cm^3
• Polarizability: 12.750984 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%