2-{2-[2-(2-{2-[(2H2)amino]acetamido}acetamido)acetamido]acetamido}ethan(2H)oic acid

• ChemBase ID: 136445
• Molecular Formular: C10H17N5O6
• Molecular Mass: 303.27188
• Monoisotopic Mass: 303.11788329
• SMILES: NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C10H17N5O6/c11-1-6(16)12-2-7(17)13-3-8(18)14-4-9(19)15-5-10(20)21/h1-5,11H2,(H,12,16)(H,13,17)(H,14,18)(H,15,19)(H,20,21)
• InChIKey: MXHCPCSDRGLRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-{2-[(^2H₂)amino]acetamido}acetamido)acetamido]acetamido}ethan(^2H)oic acid
• IUPAC Traditional name: {2-[2-(2-{2-[(^2H₂)amino]acetamido}acetamido)acetamido]acetamido}ethan(^2H)oic acid
• Synonyms: Gly-Gly-Gly-Gly-Gly-3,6,9,12,15,15-d6, O-d; Glycyl-glycyl-glycyl-glycyl-glycine-3,6,9,12,15,15-d6, O-d; Pentaglycine-3,6,9,12,15,15-d6, O-d

Database IDs

• MDL Number: MFCD19687027
• PubChem SID: 162230715
• PubChem CID: 71309817

CALCULATED PROPERTIES

• Acid pKa: 3.3373175
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -7.8330474
• LogD (pH = 7.4): -7.9551387
• Log P: -7.8353906
• Molar Refractivity: 67.2174 cm^3
• Polarizability: 26.622818 Å^3
• Polar Surface Area: 179.72 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Mass Shift: M+7

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 310.10 by atom % calculation
• Linear Formula: ND2CH2CO(NDCH2CO)3NDCH2COOD

DETAILS

Sigma Aldrich - 737607

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.