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

C14H18N2O4 — CID 61157694

IUPAC3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)C1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-8(17)12(14(19)20)16-13(18)11-6-9-4-2-3-5-10(9)7-15-11/h2-5,8,11-12,15,17H,6-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyMUBKMAYMCFYBIU-UHFFFAOYSA-N
MW278.31 g/mol
LogP-0.35
Rot. Bonds4

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

3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid (PubChem CID 61157694) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
PubChem CID61157694
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
SMILESCC(O)C(NC(=O)C1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C14H18N2O4/c1-8(17)12(14(19)20)16-13(18)11-6-9-4-2-3-5-10(9)7-15-11/h2-5,8,11-12,15,17H,6-7H2,1H3,(H,16,18)(H,19,20)
InChIKeyMUBKMAYMCFYBIU-UHFFFAOYSA-N
XLogP-0.35
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-0.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

copper 3-oxido-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoate
CID 53389996
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869739
(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-cyclohexylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 62407046
(3S)-N-(1,1-dimethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896569
methyl (2S)-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate
CID 43709406
methyl (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoate
CID 93268314
(3S)-N-[(2S)-1-(hydroxyamino)-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 56663413
N-(1-cyclohexylethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279812
(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 107836486

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
The IUPAC name of 3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid (CID 61157694) is 3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid.
What is the SMILES notation for 3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
The canonical SMILES for 3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid is CC(O)C(NC(=O)C1Cc2ccccc2CN1)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
The InChIKey is MUBKMAYMCFYBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-8(17)12(14(19)20)16-13(18)11-6-9-4-2-3-5-10(9)7-15-11/h2-5,8,11-12,15,17H,6-7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid?
3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid has a molecular weight of 278.31 g/mol, XLogP of -0.35, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid is sourced from PubChem (CID 61157694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).