(2S)-2-[2-(2-aminoacetamido)acetamido]-4-carbamoylbutanoic acid

• ChemBase ID: 169698
• Molecular Formular: C9H16N4O5
• Molecular Mass: 260.24714
• Monoisotopic Mass: 260.11206963
• SMILES: N(C(=O)CNC(=O)CN)[C@@H](CCC(=O)N)C(=O)O
• Canonical SMILES: NCC(=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)N
• InChI: InChI=1S/C9H16N4O5/c10-3-7(15)12-4-8(16)13-5(9(17)18)1-2-6(11)14/h5H,1-4,10H2,(H2,11,14)(H,12,15)(H,13,16)(H,17,18)/t5-/m0/s1
• InChIKey: QPTNELDXWKRIFX-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2-aminoacetamido)acetamido]-4-carbamoylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(2-aminoacetamido)acetamido]-4-carbamoylbutanoic acid
• Synonyms: 371: PN: WO2005124342 SEQID: 578 Claimed Protein; 38: PN: WO03012122 SEQID:; Glycylglycyl-L-glutamine

Database IDs

• CAS Number: 186787-32-6
• PubChem SID: 162263830
• PubChem CID: 7019370

CALCULATED PROPERTIES

• Acid pKa: 3.416887
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -6.213805
• LogD (pH = 7.4): -6.335401
• Log P: -6.2158103
• Molar Refractivity: 58.7169 cm^3
• Polarizability: 23.238817 Å^3
• Polar Surface Area: 164.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G718450

This enzyme can catalyze peptide-forming reactions not only to produce various dipeptides from the corresponding amino acid esters and amino acids but also to produce various oligopeptides from the corresponding amino acid esters and peptides.

REFERENCES

• Hayashi, R., et al.: J. Biochem., 77, 69 (1975)
• Hansler, M., et al.: J. Pept. Sci., 2, 279 (1975)
• Sugihara, A., et al.: J. Biochem., 131, 247 (1975)