2-amino-3-hydroxy-2-methylpropanoic acid

• ChemBase编号: 82231
• 分子式: C4H9NO3
• 平均质量: 119.11916
• 单一同位素质量: 119.05824315
• SMILES: O=C(C(N)(CO)C)O
• Canonical SMILES: OCC(C(=O)O)(N)C
• InChI: InChI=1S/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)
• InChIKey: CDUUKBXTEOFITR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-hydroxy-2-methylpropanoic acid
• IUPAC传统名: 2-methylserine
• 别名: α-Methyl-DL-serine; DL-α-METHYLSERINE; 2-Amino-3-hydroxy-2-methylpropanoic acid; 2-Methyl-DL-serine; 2-Amino-3-hydroxy-2-methylpropanoic Acid; DL-2-Methylserine; D,L-α-(Hydroxymethyl)alanine; DL-α-Methylserine; NSC 11203; NSC 12135; NSC 163492; α-Methylserine; α-Methyl-D,L-serine; DL-α-Methylserine; α-METHYL-DL-SERINE

登记号

• CAS号: 5424-29-3
• EC号: 226-565-5
• MDL号: MFCD00021680
• PubChem SID: 24897122; 162069350
• PubChem CID: 94309

理论计算性质

• Acid pKa: 2.168965
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.455004
• LogD (pH = 7.4): -3.4615746
• Log P: -3.4550762
• 摩尔折射率: 26.7543 cm^3
• 极化性: 10.868561 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Water
• 外观: White Powder
• 熔点: 268°C dec.

安全信息

• 保存条件: Room Temperature (15-30°C)
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

详细说明

MP Biomedicals - 05203851

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100516

Crystalline

Sigma Aldrich - M6877

Biochem/physiol Actions
α-Methyl-DL-serine is an amino acid derivative.

Toronto Research Chemicals - M325970

A serine derivative. Used in the synthesis of constrained amino acid buildings blocks and their incorporation into biologically active peptidomimetics.

参考文献

• Rew, Y., et al.: J. Med. Chem., 45, 3746 (2002)