(3S)-3-amino-5-carbamoylpentanoic acid hydrochloride

• ChemBase ID: 158012
• Molecular Formular: C6H13ClN2O3
• Molecular Mass: 196.63202
• Monoisotopic Mass: 196.06146997
• SMILES: C(CC(=O)N)[C@@H](CC(=O)O)N.Cl
• Canonical SMILES: NC(=O)CC[C@@H](CC(=O)O)N.Cl
• InChI: InChI=1S/C6H12N2O3.ClH/c7-4(3-6(10)11)1-2-5(8)9;/h4H,1-3,7H2,(H2,8,9)(H,10,11);1H/t4-;/m0./s1
• InChIKey: UCMJADDIUIIUTC-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-5-carbamoylpentanoic acid hydrochloride
• IUPAC Traditional name: (3S)-3-amino-5-carbamoylpentanoic acid hydrochloride
• Synonyms: (S)-3-Aminoadipic acid 6-amide hydrochloride; L-β-Homoglutamine hydrochloride; (S)-3-氨基己二酸 6-酰胺 盐酸盐; L-β-高谷氨酰胺 盐酸盐

Database IDs

• MDL Number: MFCD01862846
• PubChem SID: 24845531; 162252148
• PubChem CID: 2761808

CALCULATED PROPERTIES

• Acid pKa: 3.86168
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.9247007
• LogD (pH = 7.4): -3.9170928
• Log P: -3.916963
• Molar Refractivity: 37.7342 cm^3
• Polarizability: 15.131784 Å^3
• Polar Surface Area: 106.41 Å^2
• Rotatable Bonds: 5
• 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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C6H12N2O3 · HCl