4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid

C10H17N5O5S — CID 62119239

IUPAC4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCn1cnnc1CNC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H17N5O5S/c1-15-6-12-14-8(15)5-11-10(18)13-7(9(16)17)3-4-21(2,19)20/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,13,18)
InChIKeyKDBGRVGFXLNXCP-UHFFFAOYSA-N
MW319.34 g/mol
LogP-1.50
Rot. Bonds7

About 4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid

4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 62119239) has the molecular formula C10H17N5O5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID62119239
Molecular FormulaC10H17N5O5S
Molecular Weight319.34 g/mol
Exact Mass319.10
IUPAC Name4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCn1cnnc1CNC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C10H17N5O5S/c1-15-6-12-14-8(15)5-11-10(18)13-7(9(16)17)3-4-21(2,19)20/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,13,18)
InChIKeyKDBGRVGFXLNXCP-UHFFFAOYSA-N
XLogP-1.50
TPSA143.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 94351540
(2S)-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]propanoic acid
CID 62119252
(2S)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 55038019
(2R)-3-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79010182
(2S)-3-hydroxy-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 63330039
(2S)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170925
(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 114170932
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106303816
1-[[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451552
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
2-[2-(methylsulfamoyl)ethylcarbamoylamino]-4-methylsulfonylbutanoic acid
CID 106340544
(2S)-2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]propanoic acid
CID 55202295

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid (CID 62119239) is 4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is Cn1cnnc1CNC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is KDBGRVGFXLNXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O5S/c1-15-6-12-14-8(15)5-11-10(18)13-7(9(16)17)3-4-21(2,19)20/h6-7H,3-5H2,1-2H3,(H,16,17)(H2,11,13,18).
What are the key properties of 4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid?
4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 319.34 g/mol, XLogP of -1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 62119239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).