(2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid

C18H24N4O3S — CID 126434923

IUPAC(2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(C)Cc1cnn(-c2cccc(C)c2)c1)C(=O)O
InChIInChI=1S/C18H24N4O3S/c1-13-5-4-6-15(9-13)22-12-14(10-19-22)11-21(2)18(25)20-16(17(23)24)7-8-26-3/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,20,25)(H,23,24)/t16-/m0/s1
InChIKeyXQHRFPSLKSXKFT-INIZCTEOSA-N
MW376.48 g/mol
LogP2.53
Rot. Bonds8

About (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 126434923) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID126434923
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)N(C)Cc1cnn(-c2cccc(C)c2)c1)C(=O)O
InChIInChI=1S/C18H24N4O3S/c1-13-5-4-6-15(9-13)22-12-14(10-19-22)11-21(2)18(25)20-16(17(23)24)7-8-26-3/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,20,25)(H,23,24)/t16-/m0/s1
InChIKeyXQHRFPSLKSXKFT-INIZCTEOSA-N
XLogP2.53
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61439965
(2R)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909990
(2S)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61422523
(2R)-2-[[furan-3-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909999
3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea
CID 46998800
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid
CID 83887006
(2S)-2-[[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61423829
2-(4,5-dimethylimidazol-1-yl)-N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]acetamide
CID 91835564
(2R)-2-[[furan-2-ylmethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104909907
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 126434923) is (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)N(C)Cc1cnn(-c2cccc(C)c2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XQHRFPSLKSXKFT-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-13-5-4-6-15(9-13)22-12-14(10-19-22)11-21(2)18(25)20-16(17(23)24)7-8-26-3/h4-6,9-10,12,16H,7-8,11H2,1-3H3,(H,20,25)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 376.48 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 126434923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).