2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

C17H17F3N2O5S — CID 67641384

IUPAC2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCSCCC(NC(=O)c1nccc2ccccc12)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N2O3S.C2HF3O2/c1-21-9-7-12(15(19)20)17-14(18)13-11-5-3-2-4-10(11)6-8-16-13;3-2(4,5)1(6)7/h2-6,8,12H,7,9H2,1H3,(H,17,18)(H,19,20);(H,6,7)
InChIKeyZCMWVDUOQYHYPD-UHFFFAOYSA-N
MW418.39 g/mol
LogP2.80
Rot. Bonds6

About 2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid

2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 67641384) has the molecular formula C17H17F3N2O5S and a molecular weight of 418.39 g/mol. Its IUPAC name is 2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID67641384
Molecular FormulaC17H17F3N2O5S
Molecular Weight418.39 g/mol
Exact Mass418.08
IUPAC Name2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCSCCC(NC(=O)c1nccc2ccccc12)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N2O3S.C2HF3O2/c1-21-9-7-12(15(19)20)17-14(18)13-11-5-3-2-4-10(11)6-8-16-13;3-2(4,5)1(6)7/h2-6,8,12H,7,9H2,1H3,(H,17,18)(H,19,20);(H,6,7)
InChIKeyZCMWVDUOQYHYPD-UHFFFAOYSA-N
XLogP2.80
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.39
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(9-methylpyrido[3,4-b]indole-1-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 141187463
N-[(2R)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]isoquinoline-1-carboxamide
CID 95185467
4-methylsulfanyl-2-[(2-methylsulfanylpyridine-3-carbonyl)amino]butanoic acid
CID 2778555
2-[(3,6-dichloropyridine-2-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 103602658
N-(1-chloro-4-methylpentan-3-yl)isoquinoline-1-carboxamide
CID 106354862
2-(1-benzofuran-2-carbonylamino)-4-methylsulfanylbutanoic acid
CID 24709322
(2R)-2-[[2-(methylamino)pyridine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid
CID 126446245
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 3847081
(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
N-tert-butylisoquinoline-1-carboxamide
CID 62046176
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)isoquinoline-1-carboxamide
CID 103681634

Frequently Asked Questions

What is the IUPAC name of 2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid (CID 67641384) is 2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is CSCCC(NC(=O)c1nccc2ccccc12)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ZCMWVDUOQYHYPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S.C2HF3O2/c1-21-9-7-12(15(19)20)17-14(18)13-11-5-3-2-4-10(11)6-8-16-13;3-2(4,5)1(6)7/h2-6,8,12H,7,9H2,1H3,(H,17,18)(H,19,20);(H,6,7).
What are the key properties of 2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid?
2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 418.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(isoquinoline-1-carbonylamino)-4-methylsulfanylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67641384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).