2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C17H23NO3S — CID 119195802

IUPAC2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCSC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C17H23NO3S/c1-3-4-9-22-12(2)16(19)18-11-14-8-6-5-7-13(14)10-15(18)17(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyKPWJLQRZODUPQY-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.95
Rot. Bonds6

About 2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 119195802) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID119195802
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCCCSC(C)C(=O)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C17H23NO3S/c1-3-4-9-22-12(2)16(19)18-11-14-8-6-5-7-13(14)10-15(18)17(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,20,21)
InChIKeyKPWJLQRZODUPQY-UHFFFAOYSA-N
XLogP2.95
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
(3S)-2-[(2S)-2-aminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 107146674
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
(3R)-2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61181690
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
(3S)-2-(3-benzoylsulfanyl-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 56639309

Frequently Asked Questions

What is the IUPAC name of 2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 119195802) is 2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCCCSC(C)C(=O)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KPWJLQRZODUPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-3-4-9-22-12(2)16(19)18-11-14-8-6-5-7-13(14)10-15(18)17(20)21/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,20,21).
What are the key properties of 2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylsulfanylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 119195802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).