(2S)-2-amino-4-{[(1S)-1-{[carboxy(13C2)methyl](15N)carbamoyl}propyl]carbamoyl}butanoic acid

• ChemBase ID: 136482
• Molecular Formular: C11H19N3O6
• Molecular Mass: 292.26377857
• Monoisotopic Mass: 292.13112991
• SMILES: CC[C@@H](C(=O)[15NH][13CH2][13C](=O)O)NC(=O)CC[C@@H](C(=O)O)N
• Canonical SMILES: CC[C@@H](C(=O)[15NH][13CH2][13C](=O)O)NC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1/i5+1,9+1,13+1
• InChIKey: JCMUOFQHZLPHQP-JAHXIHJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-{[(1S)-1-{[carboxy(^1^3C₂)methyl](^1^5N)carbamoyl}propyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-{[(1S)-1-[carboxy(^1^3C₂)methyl(^1^5N)carbamoyl]propyl]carbamoyl}butanoic acid
• Synonyms: Ophthalmic acid-(glycine-13C2,15N)

Database IDs

• MDL Number: MFCD19704787
• PubChem SID: 162230752
• PubChem CID: 71309849

CALCULATED PROPERTIES

• Acid pKa: 2.043033
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -5.9676123
• LogD (pH = 7.4): -7.557196
• Log P: -4.4028053
• Molar Refractivity: 65.9126 cm^3
• Polarizability: 26.224691 Å^3
• Polar Surface Area: 158.82 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

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

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 15N; 99 atom % 13C
• Mol. Weight: mol wt 292.22 by atom % calculation
• Linear Formula: CO2HCH(NH2)CH2CH2CONHCH(CH2CH3)CO15NH13CH213CO2H

DETAILS

Sigma Aldrich - 739308

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.