(2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

C10H15N3O3S — CID 28742407

IUPAC(2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cnn(C)c1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-13-6-7(5-11-13)9(14)12-8(10(15)16)3-4-17-2/h5-6,8H,3-4H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyGBTHUAPEMKNKDI-QMMMGPOBSA-N
MW257.31 g/mol
LogP0.36
Rot. Bonds6

About (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 28742407) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID28742407
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name(2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cnn(C)c1)C(=O)O
InChIInChI=1S/C10H15N3O3S/c1-13-6-7(5-11-13)9(14)12-8(10(15)16)3-4-17-2/h5-6,8H,3-4H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1
InChIKeyGBTHUAPEMKNKDI-QMMMGPOBSA-N
XLogP0.36
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]pentanoic acid
CID 28742395
Ethyl 2-[(1-methyl-3-methylsulfanylpyrazole-4-carbonyl)amino]propanoate
CID 75440865
1-isopropyl-N-{2-[(trifluoromethyl)thio]ethyl}-1H-pyrazole-4-carboxamide
CID 70743235
3,3,3-Trifluoro-2-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 79792396
2-[(1-Tert-butylpyrazole-4-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 121877980
4,4,4-Trifluoro-2-[(1-propylpyrazole-4-carbonyl)amino]butanoic acid
CID 121878661
(2S)-3-methyl-2-[[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 121926388
(2R)-3-methyl-2-[[1-(3,3,3-trifluoropropyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 121928207
2-[[1-(3,3,3-Trifluoropropyl)pyrazole-4-carbonyl]amino]pentanoic acid
CID 121930093
4,4,4-Trifluoro-3-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 139020324
3-[[1-(Difluoromethyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 146136969
1-cyclopropyl-N-(1-methylsulfanylethyl)pyrazole-4-carboxamide
CID 167136412

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid (CID 28742407) is (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cnn(C)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GBTHUAPEMKNKDI-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-13-6-7(5-11-13)9(14)12-8(10(15)16)3-4-17-2/h5-6,8H,3-4H2,1-2H3,(H,12,14)(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 257.31 g/mol, XLogP of 0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-methylpyrazole-4-carbonyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 28742407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).