(2S)-2-[(2S)-2-aminopropanamido]propanoic acid

• ChemBase ID: 102141
• Molecular Formular: C6H12N2O3
• Molecular Mass: 160.17108
• Monoisotopic Mass: 160.08479225
• SMILES: C[C@H](N)C(=O)N[C@@H](C)C(=O)O
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H](N)C
• InChI: InChI=1S/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m0/s1
• InChIKey: DEFJQIDDEAULHB-IMJSIDKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-aminopropanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-aminopropanamido]propanoic acid
• Synonyms: H-Ala-Ala-OH; L-ALANYL-L-ALANINE; L-Alanyl-L-alanine; Ala-Ala; L-丙氨酰-L-丙氨酸

Database IDs

• CAS Number: 1948-31-8
• EC Number: 217-751-7
• MDL Number: MFCD00008075
• Beilstein Number: 1724813
• PubChem SID: 162089974; 24845835; 24891459
• PubChem CID: 5484352

CALCULATED PROPERTIES

• Acid pKa: 3.7263415
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.3826344
• LogD (pH = 7.4): -3.4162068
• Log P: -3.3796766
• Molar Refractivity: 37.7947 cm^3
• Polarizability: 15.131784 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble0.1 g/mL, clear
• Melting Point: 280-285 °C; 280-285 °C(lit.)
• Optical Rotation: [α]20/D -20±1°, c = 2% in H2O; [α]22/D -35.9°, c = 2 in 6 M HCl

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CA1(759), CA2(760), SLC15A1(6564)rat ... Tpp2(81815)

Product Information

• Purity: ≥99.0% (NT); 99%
• Grade: puriss.
• Linear Formula: CH3CH(NH2)CONHCH(CH3)CO2H

DETAILS

MP Biomedicals - 02100324

Purity: 99%
Crystalline

Sigma Aldrich - A9502

Biochem/physiol Actions
L-Alanyl-L-alanine is used as a model dipeptide in physicochemical studies of processes such as the effects of pH (protonation) on conformation.