2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C19H19N3O3S — CID 164629402

IUPAC2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](Cc1cncc2ccccc12)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C19H19N3O3S/c1-12(8-14-10-20-9-13-4-2-3-5-15(13)14)18(23)21-7-6-17-22-16(11-26-17)19(24)25/h2-5,9-12H,6-8H2,1H3,(H,21,23)(H,24,25)/t12-/m0/s1
InChIKeyKHCNTNLIAWSESB-LBPRGKRZSA-N
MW369.45 g/mol
LogP2.93
Rot. Bonds7

About 2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 164629402) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID164629402
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESC[C@@H](Cc1cncc2ccccc12)C(=O)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C19H19N3O3S/c1-12(8-14-10-20-9-13-4-2-3-5-15(13)14)18(23)21-7-6-17-22-16(11-26-17)19(24)25/h2-5,9-12H,6-8H2,1H3,(H,21,23)(H,24,25)/t12-/m0/s1
InChIKeyKHCNTNLIAWSESB-LBPRGKRZSA-N
XLogP2.93
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 164629402) is 2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is C[C@@H](Cc1cncc2ccccc12)C(=O)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KHCNTNLIAWSESB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12(8-14-10-20-9-13-4-2-3-5-15(13)14)18(23)21-7-6-17-22-16(11-26-17)19(24)25/h2-5,9-12H,6-8H2,1H3,(H,21,23)(H,24,25)/t12-/m0/s1.
What are the key properties of 2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 369.45 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2S)-3-isoquinolin-4-yl-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 164629402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).