(2S)-2-(2-aminoacetamido)butanedioic acid

• ChemBase ID: 102145
• Molecular Formular: C6H10N2O5
• Molecular Mass: 190.154
• Monoisotopic Mass: 190.05897143
• SMILES: NCC(=O)N[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: NCC(=O)N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C6H10N2O5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1
• InChIKey: SCCPDJAQCXWPTF-VKHMYHEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-aminoacetamido)butanedioic acid
• IUPAC Traditional name: (2S)-2-(2-aminoacetamido)butanedioic acid
• Synonyms: Glycyl-L-aspartic acid; Gly-Asp; Gly-Asp; GLYCYL-L-ASPARTIC ACID; 甘氨酰-L-天冬氨酸

Database IDs

• CAS Number: 4685-12-5
• EC Number: 225-140-1
• MDL Number: MFCD00025585
• Beilstein Number: 1727387
• PubChem SID: 24873340; 162088594
• PubChem CID: 97363

CALCULATED PROPERTIES

• Acid pKa: 3.1682134
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.1491876
• LogD (pH = 7.4): -6.953223
• Log P: -4.6670218
• Molar Refractivity: 39.3362 cm^3
• Polarizability: 15.854732 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~205 °C
• Optical Rotation: [α]20/D +12.0±2°, c = 5% in H2O

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0%
• Linear Formula: NH2CH2CONHCH(COOH)CH2COOH

DETAILS

MP Biomedicals - 02100336

Crystalline

Sigma Aldrich - 50170

Packaging
1 g in glass bottle