(3S)-3-aminopentanoic acid

• ChemBase ID: 140144
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: CC[C@@H](CC(=O)O)N
• Canonical SMILES: CC[C@@H](CC(=O)O)N
• InChI: InChI=1S/C5H11NO2/c1-2-4(6)3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
• InChIKey: QFRURJKLPJVRQY-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminopentanoic acid
• IUPAC Traditional name: (3S)-3-aminopentanoic acid
• Synonyms: (S)-3-Amino-valeric acid; (S)-3-Aminopentanoic acid; (S)-3-氨基缬草酸; (S)-3-氨基戊酸

Database IDs

• CAS Number: 14389-77-6
• MDL Number: MFCD08061155
• PubChem SID: 162234388; 24885083
• PubChem CID: 11320932

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.2344391
• Log P: -2.2347147
• Molar Refractivity: 29.6456 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.315349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.256571

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.5% (GC); 98%
• Optical Purity: enantiomeric excess: ≥99.0%
• Empirical Formula (Hill Notation): C5H9NO2

DETAILS

Sigma Aldrich - 670715

Packaging
1 g in poly bottle
250 mg in poly bottle