(2S)-2-(2-aminoacetamido)pentanedioic acid

• ChemBase ID: 109316
• Molecular Formular: C7H12N2O5
• Molecular Mass: 204.18058
• Monoisotopic Mass: 204.07462149
• SMILES: NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
• Canonical SMILES: NCC(=O)N[C@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C7H12N2O5/c8-3-5(10)9-4(7(13)14)1-2-6(11)12/h4H,1-3,8H2,(H,9,10)(H,11,12)(H,13,14)/t4-/m0/s1
• InChIKey: IEFJWDNGDZAYNZ-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-aminoacetamido)pentanedioic acid
• IUPAC Traditional name: (2S)-2-(2-aminoacetamido)pentanedioic acid
• Synonyms: GLYCYL-L-GLUTAMIC ACID; Gly-Glu; Glycyl-L-glutamic acid; Gly-Glu; 甘氨酰-L-谷氨酸

Database IDs

• CAS Number: 7412-78-4
• EC Number: 231-019-4
• MDL Number: MFCD00008128
• PubChem SID: 24895026; 162095031
• PubChem CID: 99278

CALCULATED PROPERTIES

• Acid pKa: 3.1735241
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -5.7890344
• LogD (pH = 7.4): -7.5146475
• Log P: -4.610646
• Molar Refractivity: 44.0912 cm^3
• Polarizability: 17.651577 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-158 °C (dec.)(lit.)
• Optical Rotation: [α]22/D -4.7°, c = 5 in H2O

Safety Information

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

Product Information

• Linear Formula: HO2CCH2CH2CH(NHCOCH2NH2)CO2H

DETAILS

MP Biomedicals - 05210591

MP Biomedicals Rare Chemical collection