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

• ChemBase ID: 2615
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: NC[C@H](CO)C(=O)O
• 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-/m1/s1
• InChIKey: UHLNJPIGFDWGTP-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-amino-2-(hydroxymethyl)propanoic acid
• IUPAC Traditional name: @β-3-serine; β-3-serine
• Synonyms: Beta-3-Serine; (R)-3-Amino-2-(hydroxymethyl)propanoic acid; (R)-3-Amino-2-(hydroxymethyl)propionic acid; (R)-3-氨基-2-(羟甲基)初油酸; (R)-3-氨基-2-(羟甲基)丙酸

Database IDs

• MDL Number: MFCD15143425
• PubChem SID: 160966064; 46508484
• PubChem CID: 46936524

CALCULATED PROPERTIES

JChem

• 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

ALOGPS 2.1

• Log P: -3.42
• LOG S: 0.59
• Solubility (Water): 4.65e+02 g/l

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -6.0±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

DrugBank - DB02904

Drug information: experimental

Sigma Aldrich - 714119

Packaging
50 mg in glass bottle