(2S)-2-amino-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid hydrochloride

• ChemBase ID: 795805
• Molecular Formular: C10H19ClN2O4
• Molecular Mass: 266.72186
• Monoisotopic Mass: 266.10333478
• SMILES: Cl.C(=O)([C@H](CCCCNC(=O)OCC=C)N)O
• Canonical SMILES: N[C@H](C(=O)O)CCCCNC(=O)OCC=C.Cl
• InChI: InChI=1S/C10H18N2O4.ClH/c1-2-7-16-10(15)12-6-4-3-5-8(11)9(13)14;/h2,8H,1,3-7,11H2,(H,12,15)(H,13,14);1H/t8-;/m0./s1
• InChIKey: OEQCNVUALLMGRI-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid hydrochloride
• IUPAC Traditional name: (2S)-2-amino-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid hydrochloride
• Synonyms: (S)-6-(((Allyloxy)carbonyl)aMino)-2-aMinohexanoic acid hydrochloride

Database IDs

• CAS Number: 147529-99-5

CALCULATED PROPERTIES

• Acid pKa: 1.9827216
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8037455
• LogD (pH = 7.4): -1.8066565
• Log P: -1.8037542
• Molar Refractivity: 58.0396 cm^3
• Polarizability: 22.919 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%