2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid

C11H18N4O5S — CID 107768176

IUPAC2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid
SMILESCC(=O)NC(CS(=O)(=O)Cc1ncnn1C(C)C)C(=O)O
InChIInChI=1S/C11H18N4O5S/c1-7(2)15-10(12-6-13-15)5-21(19,20)4-9(11(17)18)14-8(3)16/h6-7,9H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyDSVDEXVFGJJERG-UHFFFAOYSA-N
MW318.36 g/mol
LogP-0.64
Rot. Bonds7

About 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid

2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid (PubChem CID 107768176) has the molecular formula C11H18N4O5S and a molecular weight of 318.36 g/mol. Its IUPAC name is 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid
PubChem CID107768176
Molecular FormulaC11H18N4O5S
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid
SMILESCC(=O)NC(CS(=O)(=O)Cc1ncnn1C(C)C)C(=O)O
InChIInChI=1S/C11H18N4O5S/c1-7(2)15-10(12-6-13-15)5-21(19,20)4-9(11(17)18)14-8(3)16/h6-7,9H,4-5H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyDSVDEXVFGJJERG-UHFFFAOYSA-N
XLogP-0.64
TPSA131.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
CID 107775072
(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 107774996
(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
2-acetamido-3-[(3-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768165
N-(1-phenylcyclobutyl)-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]acetamide
CID 167775827
(2R)-2-acetamido-3-[(2-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107774865
(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid
CID 107774880
2-acetamido-3-[(3-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107768269
(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid
CID 107774388
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
(2R)-2-acetamido-3-[(3-bromothiophen-2-yl)methylsulfonyl]propanoic acid
CID 107774867
2-acetamido-3-[(2-methoxyphenyl)methylsulfonyl]propanoic acid
CID 107768303

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid (CID 107768176) is 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid is CC(=O)NC(CS(=O)(=O)Cc1ncnn1C(C)C)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid?
The InChIKey is DSVDEXVFGJJERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O5S/c1-7(2)15-10(12-6-13-15)5-21(19,20)4-9(11(17)18)14-8(3)16/h6-7,9H,4-5H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid?
2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid has a molecular weight of 318.36 g/mol, XLogP of -0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 107768176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).