4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanoic acid hydrochloride

• ChemBase ID: 213180
• Molecular Formular: C14H19ClN2O3
• Molecular Mass: 298.76526
• Monoisotopic Mass: 298.10842016
• SMILES: N1[C@H](C(=O)NCCCC(=O)O)Cc2c(C1)cccc2.Cl
• Canonical SMILES: OC(=O)CCCNC(=O)[C@H]1NCc2c(C1)cccc2.Cl
• InChI: InChI=1S/C14H18N2O3.ClH/c17-13(18)6-3-7-15-14(19)12-8-10-4-1-2-5-11(10)9-16-12;/h1-2,4-5,12,16H,3,6-9H2,(H,15,19)(H,17,18);1H/t12-;/m0./s1
• InChIKey: RCAFQGKLLULMKU-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanoic acid hydrochloride
• IUPAC Traditional name: 4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-ylformamido]butanoic acid hydrochloride

Database IDs

• PubChem SID: 164269090
• PubChem CID: 44663651

CALCULATED PROPERTIES

• Acid pKa: 4.0287876
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7852939
• LogD (pH = 7.4): -1.8860946
• Log P: -1.7807317
• Molar Refractivity: 70.7034 cm^3
• Polarizability: 27.585957 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds