3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid

C14H18N2O3 — CID 61162351

IUPAC3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C14H18N2O3/c1-9(6-13(17)18)16-14(19)12-7-10-4-2-3-5-11(10)8-15-12/h2-5,9,12,15H,6-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyGMHQSEJQEMJECZ-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.68
Rot. Bonds4

About 3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid

3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid (PubChem CID 61162351) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
PubChem CID61162351
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
SMILESCC(CC(=O)O)NC(=O)C1Cc2ccccc2CN1
InChIInChI=1S/C14H18N2O3/c1-9(6-13(17)18)16-14(19)12-7-10-4-2-3-5-11(10)8-15-12/h2-5,9,12,15H,6-8H2,1H3,(H,16,19)(H,17,18)
InChIKeyGMHQSEJQEMJECZ-UHFFFAOYSA-N
XLogP0.68
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
N-(1-methoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24693482
N-[1-(dimethylamino)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 82945792
(3S)-N-(1-methylsulfinylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896892
(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896414
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43711414
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151
3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61157694
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 53390034
(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869739

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
The IUPAC name of 3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid (CID 61162351) is 3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid.
What is the SMILES notation for 3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
The canonical SMILES for 3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid is CC(CC(=O)O)NC(=O)C1Cc2ccccc2CN1.
What is the InChIKey of 3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
The InChIKey is GMHQSEJQEMJECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9(6-13(17)18)16-14(19)12-7-10-4-2-3-5-11(10)8-15-12/h2-5,9,12,15H,6-8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid has a molecular weight of 262.31 g/mol, XLogP of 0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid is sourced from PubChem (CID 61162351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).