4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid

C10H16N4O5S — CID 43107767

IUPAC4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O5S/c1-20(18,19)7-3-8(10(16)17)12-9(15)2-5-14-6-4-11-13-14/h4,6,8H,2-3,5,7H2,1H3,(H,12,15)(H,16,17)
InChIKeyCLOBSQLBQBEZCX-UHFFFAOYSA-N
MW304.33 g/mol
LogP-1.33
Rot. Bonds8

About 4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid

4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (PubChem CID 43107767) has the molecular formula C10H16N4O5S and a molecular weight of 304.33 g/mol. Its IUPAC name is 4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
PubChem CID43107767
Molecular FormulaC10H16N4O5S
Molecular Weight304.33 g/mol
Exact Mass304.08
IUPAC Name4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)CCn1ccnn1)C(=O)O
InChIInChI=1S/C10H16N4O5S/c1-20(18,19)7-3-8(10(16)17)12-9(15)2-5-14-6-4-11-13-14/h4,6,8H,2-3,5,7H2,1H3,(H,12,15)(H,16,17)
InChIKeyCLOBSQLBQBEZCX-UHFFFAOYSA-N
XLogP-1.33
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43102610
2-[3-(triazol-1-yl)propanoylamino]propanoic acid
CID 43211063
2-methyl-5-[3-(triazol-1-yl)propanoylamino]pentanoic acid
CID 104682582
(2S)-2-[3-(triazol-1-yl)propylcarbamoylamino]hexanoic acid
CID 107146507
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
N-[(2R)-1-hydroxybutan-2-yl]-3-(triazol-1-yl)propanamide
CID 103920188
N-but-3-yn-2-yl-3-(triazol-1-yl)propanamide
CID 114389728
2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid
CID 55121147
N-[2-methyl-3-(methylamino)propyl]-3-(triazol-1-yl)propanamide
CID 81479457
(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
CID 61144470
methyl 3-methyl-2-[3-(triazol-1-yl)propanoylamino]butanoate
CID 43423188
(2R)-4-hydroxy-2-[2-(triazol-1-yl)ethylcarbamoylamino]butanoic acid
CID 107828886

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid (CID 43107767) is 4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is CS(=O)(=O)CCC(NC(=O)CCn1ccnn1)C(=O)O.
What is the InChIKey of 4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
The InChIKey is CLOBSQLBQBEZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O5S/c1-20(18,19)7-3-8(10(16)17)12-9(15)2-5-14-6-4-11-13-14/h4,6,8H,2-3,5,7H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid?
4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid has a molecular weight of 304.33 g/mol, XLogP of -1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-2-[3-(triazol-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43107767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).