(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid

C15H19NO3 — CID 41244365

IUPAC(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H19NO3/c1-11(9-15(18)19)8-14(17)16-7-6-12-4-2-3-5-13(12)10-16/h2-5,11H,6-10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyVJIXNJHZOCTAQV-NSHDSACASA-N
MW261.32 g/mol
LogP2.07
Rot. Bonds4

About (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid

(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid (PubChem CID 41244365) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
PubChem CID41244365
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid
SMILESC[C@H](CC(=O)O)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H19NO3/c1-11(9-15(18)19)8-14(17)16-7-6-12-4-2-3-5-13(12)10-16/h2-5,11H,6-10H2,1H3,(H,18,19)/t11-/m0/s1
InChIKeyVJIXNJHZOCTAQV-NSHDSACASA-N
XLogP2.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid with MolForge

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Related Compounds

(2R)-2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 83194342
5-(3,4-dihydro-1H-isoquinolin-2-yl)-5-oxopentanoic acid
CID 27396946
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 4541895
3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]propanoic acid
CID 43466454
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]butanamide
CID 119769498
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
N'-[5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoyl]-3,4,5-trimethoxybenzohydrazide
CID 4569528
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
2-[benzhydryl(methyl)amino]-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 27071730
3-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)butanoic acid
CID 63153924
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[ethyl(phenyl)carbamoyl]-4-oxobutanoic acid
CID 68510211

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid (CID 41244365) is (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid is C[C@H](CC(=O)O)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid?
The InChIKey is VJIXNJHZOCTAQV-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO3/c1-11(9-15(18)19)8-14(17)16-7-6-12-4-2-3-5-13(12)10-16/h2-5,11H,6-10H2,1H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid?
(3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 41244365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).