(2S)-2-amino-6-(carbamoylamino)hexanoic acid

• ChemBase ID: 102517
• Molecular Formular: C7H15N3O3
• Molecular Mass: 189.2123
• Monoisotopic Mass: 189.11134136
• SMILES: N[C@@H](CCCCNC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H15N3O3/c8-5(6(11)12)3-1-2-4-10-7(9)13/h5H,1-4,8H2,(H,11,12)(H3,9,10,13)/t5-/m0/s1
• InChIKey: XIGSAGMEBXLVJJ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-(carbamoylamino)hexanoic acid
• IUPAC Traditional name: homocitrulline
• Synonyms: 2-Amino-5-Ureidovaleric Acid; L-HOMOCITRULLINE

Database IDs

• CAS Number: 1190-49-4
• EC Number: 214-722-0
• MDL Number: MFCD00038143
• PubChem SID: 162088449
• PubChem CID: 65072

CALCULATED PROPERTIES

• Acid pKa: 2.352788
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.4876945
• LogD (pH = 7.4): -3.4904602
• Log P: -3.4876025
• Molar Refractivity: 45.93 cm^3
• Polarizability: 18.115648 Å^3
• Polar Surface Area: 118.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-212°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)

Product Information

• Purity: 95+%; 99%

DETAILS

MP Biomedicals - 02101971

Purity: 99%