2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid

C17H22N4O4S — CID 120696404

IUPAC2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C17H22N4O4S/c1-10(2)13(20-14(22)12-6-5-7-26-12)15(23)19-11-8-18-21(9-11)17(3,4)16(24)25/h5-10,13H,1-4H3,(H,19,23)(H,20,22)(H,24,25)
InChIKeyGSBHUINYBAQECK-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.16
Rot. Bonds7

About 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid

2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid (PubChem CID 120696404) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid
PubChem CID120696404
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC Name2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)Nc1cnn(C(C)(C)C(=O)O)c1
InChIInChI=1S/C17H22N4O4S/c1-10(2)13(20-14(22)12-6-5-7-26-12)15(23)19-11-8-18-21(9-11)17(3,4)16(24)25/h5-10,13H,1-4H3,(H,19,23)(H,20,22)(H,24,25)
InChIKeyGSBHUINYBAQECK-UHFFFAOYSA-N
XLogP2.16
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid with MolForge

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Related Compounds

2-methyl-2-[4-[3-(thiophene-2-carbonylamino)propanoylamino]pyrazol-1-yl]propanoic acid
CID 120696381
N-[1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 2934696
N-[3-methyl-1-[4-(2-methylpropanoylamino)anilino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46669254
N-[1-[[1-[2-(cyclopentylamino)-2-oxoethyl]pyrazol-4-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 49055305
N-[1-(3-chloroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51194882
2-methyl-2-[4-[[(2S)-2-phenylpropanoyl]amino]pyrazol-1-yl]propanoic acid
CID 120696756
N-[1-[(6-methoxy-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 46652106
N-[1-(3-bromo-4-methylanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 55555316
N-[3-methyl-1-[(1-methylpyrazol-3-yl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 45351737
N-[1-(3,4-dimethoxyanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 51195196
N-[1-(2-aminoethylamino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 119384385
2-methyl-2-[4-(6-thiophen-2-ylhexanoylamino)pyrazol-1-yl]propanoic acid
CID 120697578

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid (CID 120696404) is 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid is CC(C)C(NC(=O)c1cccs1)C(=O)Nc1cnn(C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid?
The InChIKey is GSBHUINYBAQECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-10(2)13(20-14(22)12-6-5-7-26-12)15(23)19-11-8-18-21(9-11)17(3,4)16(24)25/h5-10,13H,1-4H3,(H,19,23)(H,20,22)(H,24,25).
What are the key properties of 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid?
2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid has a molecular weight of 378.45 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 120696404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).