2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid

C12H18N2O5S2 — CID 119199790

IUPAC2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)C(C)NS(=O)(=O)c1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O5S2/c1-4-12(3,11(16)17)13-10(15)8(2)14-21(18,19)9-6-5-7-20-9/h5-8,14H,4H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyJSFPLPLXBKZUDM-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.78
Rot. Bonds7

About 2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid

2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid (PubChem CID 119199790) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
PubChem CID119199790
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)C(C)NS(=O)(=O)c1cccs1)C(=O)O
InChIInChI=1S/C12H18N2O5S2/c1-4-12(3,11(16)17)13-10(15)8(2)14-21(18,19)9-6-5-7-20-9/h5-8,14H,4H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyJSFPLPLXBKZUDM-UHFFFAOYSA-N
XLogP0.78
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-propyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 46820888
2-methyl-2-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 119200841
2,2-dimethyl-N-[3-[2-(thiophen-2-ylsulfonylamino)propanoylamino]phenyl]propanamide
CID 55909819
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993
4-[2-(thiophen-2-ylsulfonylamino)propanoylamino]cyclohexane-1-carboxylic acid
CID 119230364
N-(2-fluorophenyl)-2-(thiophen-2-ylsulfonylamino)propanamide
CID 110601235
N-piperidin-4-yl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 119387925
(2R,3S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanamide
CID 95567579
4-[[2-(thiophen-2-ylsulfonylamino)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120542107
N-[2-(aminomethyl)cyclohexyl]-2-(thiophen-2-ylsulfonylamino)propanamide;hydrochloride
CID 119610735
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(thiophen-2-ylsulfonylamino)propanamide
CID 120944970
N-(3-iodophenyl)-2-(thiophen-2-ylsulfonylamino)propanamide
CID 55645413

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid (CID 119199790) is 2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid is CCC(C)(NC(=O)C(C)NS(=O)(=O)c1cccs1)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid?
The InChIKey is JSFPLPLXBKZUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-4-12(3,11(16)17)13-10(15)8(2)14-21(18,19)9-6-5-7-20-9/h5-8,14H,4H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid?
2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid has a molecular weight of 334.42 g/mol, XLogP of 0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 119199790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).