(2S)-2-{[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}propanoic acid

• ChemBase ID: 155928
• Molecular Formular: C10H17N3O4
• Molecular Mass: 243.25968
• Monoisotopic Mass: 243.12190604
• SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)CN
• Canonical SMILES: NCC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C10H17N3O4/c1-6(10(16)17)12-9(15)7-3-2-4-13(7)8(14)5-11/h6-7H,2-5,11H2,1H3,(H,12,15)(H,16,17)/t6-,7-/m0/s1
• InChIKey: GGLIDLCEPDHEJO-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-(2-aminoacetyl)pyrrolidin-2-yl]formamido}propanoic acid
• Synonyms: Gly-Pro-Ala; Collagenase-Substrate Test Substance (for quantitative Collagenase-Determination)

Database IDs

• CAS Number: 837-83-2
• EC Number: 212-654-6
• MDL Number: MFCD00037344
• Beilstein Number: 5288874
• PubChem SID: 24856715; 162250066
• PubChem CID: 7276371

CALCULATED PROPERTIES

• Acid pKa: 3.5853481
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.2122245
• LogD (pH = 7.4): -4.334295
• Log P: -4.213346
• Molar Refractivity: 58.2873 cm^3
• Polarizability: 23.021126 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 4
• 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

Product Information

• Shipped in: wet ice
• Empirical Formula (Hill Notation): C10H17N3O4

DETAILS

Sigma Aldrich - 27674

Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 27674.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.