2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid

C16H21N5O4S — CID 120697209

IUPAC2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)C(=O)Nc1nc(CC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)cs1
InChIInChI=1S/C16H21N5O4S/c1-9(2)13(23)20-15-19-10(8-26-15)5-12(22)18-11-6-17-21(7-11)16(3,4)14(24)25/h6-9H,5H2,1-4H3,(H,18,22)(H,24,25)(H,19,20,23)
InChIKeyHZJBHDDDPLGKID-UHFFFAOYSA-N
MW379.44 g/mol
LogP1.93
Rot. Bonds7

About 2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120697209) has the molecular formula C16H21N5O4S and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120697209
Molecular FormulaC16H21N5O4S
Molecular Weight379.44 g/mol
Exact Mass379.13
IUPAC Name2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)C(=O)Nc1nc(CC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)cs1
InChIInChI=1S/C16H21N5O4S/c1-9(2)13(23)20-15-19-10(8-26-15)5-12(22)18-11-6-17-21(7-11)16(3,4)14(24)25/h6-9H,5H2,1-4H3,(H,18,22)(H,24,25)(H,19,20,23)
InChIKeyHZJBHDDDPLGKID-UHFFFAOYSA-N
XLogP1.93
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[4-[2-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylpropanamide
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2-methyl-N-[4-[2-[2-[2-(4-methylanilino)acetyl]hydrazinyl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid (CID 120697209) is 2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid is CC(C)C(=O)Nc1nc(CC(=O)Nc2cnn(C(C)(C)C(=O)O)c2)cs1.
What is the InChIKey of 2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is HZJBHDDDPLGKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S/c1-9(2)13(23)20-15-19-10(8-26-15)5-12(22)18-11-6-17-21(7-11)16(3,4)14(24)25/h6-9H,5H2,1-4H3,(H,18,22)(H,24,25)(H,19,20,23).
What are the key properties of 2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 379.44 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[2-[2-(2-methylpropanoylamino)-1,3-thiazol-4-yl]acetyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120697209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).