(2S)-3-amino-2-(hydroxymethyl)propanoic acid

• ChemBase ID: 143222
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: C([C@@H](CO)C(=O)O)N
• Canonical SMILES: NC[C@H](C(=O)O)CO
• InChI: InChI=1S/C4H9NO3/c5-1-3(2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
• InChIKey: UHLNJPIGFDWGTP-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-amino-2-(hydroxymethyl)propanoic acid
• IUPAC Traditional name: (2S)-3-amino-2-(hydroxymethyl)propanoic acid
• Synonyms: (S)-3-Amino-2-(hydroxymethyl)propanoic acid; (S)-3-Amino-2-(hydroxymethyl)propionic acid; (S)-3-氨基-2-(羟甲基)初油酸; (S)-3-氨基-2-(羟甲基)丙酸

Database IDs

• CAS Number: 930784-11-5
• MDL Number: MFCD15143424
• PubChem SID: 162237443
• PubChem CID: 17753872

CALCULATED PROPERTIES

• Acid pKa: 3.7465394
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9170408
• LogD (pH = 7.4): -3.9119716
• Log P: -3.9113932
• Molar Refractivity: 27.052 cm^3
• Polarizability: 10.868561 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -5.0±0.5°, c = 1 in 5 M HCl

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96% (TLC)
• Compostion: carbon, 39.5-41.1%; nitrogen, 11.2-12.2%
• Empirical Formula (Hill Notation): C4H9NO3

DETAILS

Sigma Aldrich - 714127

Packaging
50 mg in glass bottle