(2S)-2-[2-(2-aminoacetamido)acetamido]propanoic acid

• ChemBase ID: 108228
• Molecular Formular: C7H13N3O4
• Molecular Mass: 203.19582
• Monoisotopic Mass: 203.09060591
• SMILES: C[C@H](NC(=O)CNC(=O)CN)C(=O)O
• Canonical SMILES: NCC(=O)NCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C7H13N3O4/c1-4(7(13)14)10-6(12)3-9-5(11)2-8/h4H,2-3,8H2,1H3,(H,9,11)(H,10,12)(H,13,14)/t4-/m0/s1
• InChIKey: CCQOOWAONKGYKQ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-aminoacetamido)acetamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-aminoacetamido)acetamido]propanoic acid
• Synonyms: Gly-Gly-Ala; GLYCYLGLYCYL-L-ALANINE

Database IDs

• CAS Number: 19729-30-7
• MDL Number: MFCD00065113
• PubChem SID: 24895010; 162094021
• PubChem CID: 6992378

CALCULATED PROPERTIES

• Acid pKa: 3.4878287
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.0537066
• LogD (pH = 7.4): -5.174795
• Log P: -5.0553546
• Molar Refractivity: 46.1043 cm^3
• Polarizability: 18.278008 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 05206560

MP Biomedicals Rare Chemical collection