(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid

C19H20N2O3 — CID 166251862

IUPAC(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C19H20N2O3/c20-16(12-17(22)23)19(24)21-11-10-13-6-4-5-9-15(13)18(21)14-7-2-1-3-8-14/h1-9,16,18H,10-12,20H2,(H,22,23)/t16-,18?/m0/s1
InChIKeyPYQSJQARTAQLPC-ATNAJCNCSA-N
MW324.38 g/mol
LogP1.96
Rot. Bonds4

About (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid

(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid (PubChem CID 166251862) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
PubChem CID166251862
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid
SMILESN[C@@H](CC(=O)O)C(=O)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C19H20N2O3/c20-16(12-17(22)23)19(24)21-11-10-13-6-4-5-9-15(13)18(21)14-7-2-1-3-8-14/h1-9,16,18H,10-12,20H2,(H,22,23)/t16-,18?/m0/s1
InChIKeyPYQSJQARTAQLPC-ATNAJCNCSA-N
XLogP1.96
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)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

prop-2-enyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67145723
1-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164972542
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)oxybutanoic acid
CID 175245536
2-[3-[(1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclobutyl]acetic acid
CID 166299763
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92818850
2-[2-oxo-2-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]pentanoic acid
CID 123677976
(1S)-N,1-diphenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 135391620
2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110400609
1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 143893500

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The IUPAC name of (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid (CID 166251862) is (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The canonical SMILES for (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid is N[C@@H](CC(=O)O)C(=O)N1CCc2ccccc2C1c1ccccc1.
What is the InChIKey of (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
The InChIKey is PYQSJQARTAQLPC-ATNAJCNCSA-N. The full InChI is InChI=1S/C19H20N2O3/c20-16(12-17(22)23)19(24)21-11-10-13-6-4-5-9-15(13)18(21)14-7-2-1-3-8-14/h1-9,16,18H,10-12,20H2,(H,22,23)/t16-,18?/m0/s1.
What are the key properties of (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid?
(3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid has a molecular weight of 324.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-oxo-4-(1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)butanoic acid is sourced from PubChem (CID 166251862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).