2-(2-aminoacetamido)acetic acid hydrate hydrochloride

• ChemBase ID: 134293
• Molecular Formular: C4H11ClN2O4
• Molecular Mass: 186.59414
• Monoisotopic Mass: 186.04073452
• SMILES: C(C(=O)NCC(=O)O)N.O.Cl
• Canonical SMILES: NCC(=O)NCC(=O)O.O.Cl
• InChI: InChI=1S/C4H8N2O3.ClH.H2O/c5-1-3(7)6-2-4(8)9;;/h1-2,5H2,(H,6,7)(H,8,9);1H;1H2
• InChIKey: KHYIJCMSLMRPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)acetic acid hydrate hydrochloride
• IUPAC Traditional name: Gly-Gly hydrate hydrochloride
• Synonyms: (Glycylglycine); Gly-Gly hydrochloride; 双甘肽 盐酸盐

Database IDs

• CAS Number: 23273-91-8
• MDL Number: MFCD00150337
• PubChem SID: 162228570; 24895040
• PubChem CID: 16219386

CALCULATED PROPERTIES

• LogD (pH = 5.5): -4.518133
• LogD (pH = 7.4): -4.5818744
• Log P: -4.5175953
• Molar Refractivity: 28.8069 cm^3
• Polarizability: 11.510928 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.5200691
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Safety Information

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

DETAILS

Sigma Aldrich - G1127

Amino Acid Sequence
Gly-Gly