2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

C11H18N4O3S — CID 112662681

IUPAC2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCSCCN(C)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C11H18N4O3S/c1-14(4-5-19-3)11(18)13-9(10(16)17)8-6-12-15(2)7-8/h6-7,9H,4-5H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyVYYQEMIKIPYKQN-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.55
Rot. Bonds6

About 2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 112662681) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID112662681
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCSCCN(C)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C11H18N4O3S/c1-14(4-5-19-3)11(18)13-9(10(16)17)8-6-12-15(2)7-8/h6-7,9H,4-5H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyVYYQEMIKIPYKQN-UHFFFAOYSA-N
XLogP0.55
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289301
2-[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289380
2-[[(3-hydroxycyclobutyl)methyl-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289357
2-[[(2-hydroxy-3-methoxypropyl)-methylcarbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289216
2-amino-N-methyl-2-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylethyl)acetamide
CID 112658924
2-[4-(dimethylamino)butan-2-ylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289202
2-[3-(dimethylamino)propylcarbamoylamino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289069
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289055
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288096
(2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61439965

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 112662681) is 2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is CSCCN(C)C(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is VYYQEMIKIPYKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-14(4-5-19-3)11(18)13-9(10(16)17)8-6-12-15(2)7-8/h6-7,9H,4-5H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 286.36 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 112662681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).