3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid

C12H18N2O5S2 — CID 81065023

IUPAC3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
SMILESCC(CNC(=O)CCNS(=O)(=O)c1cccs1)CC(=O)O
InChIInChI=1S/C12H18N2O5S2/c1-9(7-11(16)17)8-13-10(15)4-5-14-21(18,19)12-3-2-6-20-12/h2-3,6,9,14H,4-5,7-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyKKJUFQGTHSIRIT-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.64
Rot. Bonds9

About 3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid

3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid (PubChem CID 81065023) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
PubChem CID81065023
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
SMILESCC(CNC(=O)CCNS(=O)(=O)c1cccs1)CC(=O)O
InChIInChI=1S/C12H18N2O5S2/c1-9(7-11(16)17)8-13-10(15)4-5-14-21(18,19)12-3-2-6-20-12/h2-3,6,9,14H,4-5,7-8H2,1H3,(H,13,15)(H,16,17)
InChIKeyKKJUFQGTHSIRIT-UHFFFAOYSA-N
XLogP0.64
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxybutan-2-yl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 115283498
N-(1,3-dihydroxypropan-2-yl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 65315408
N-(2-chloroprop-2-enyl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 115636829
N-[2-(thiophen-2-ylsulfonylamino)ethyl]pentanamide
CID 108573837
2-[methyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 62626367
N-[(4-chlorophenyl)methyl]-3-(thiophen-2-ylsulfonylamino)propanamide
CID 15997579
3-(thiophen-2-ylsulfonylamino)propanoate
CID 3420084
N-(4-hydroxy-1-methoxybutan-2-yl)-3-(thiophen-2-ylsulfonylamino)propanamide
CID 103850899
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 7837000
4,4-dimethyl-6-(thiophen-2-ylsulfonylamino)hexanoic acid
CID 65285268
3-methyl-4-(3-methylsulfonylpropanoylamino)butanoic acid
CID 81063279
3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 61007151

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid (CID 81065023) is 3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid is CC(CNC(=O)CCNS(=O)(=O)c1cccs1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid?
The InChIKey is KKJUFQGTHSIRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-9(7-11(16)17)8-13-10(15)4-5-14-21(18,19)12-3-2-6-20-12/h2-3,6,9,14H,4-5,7-8H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid?
3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid has a molecular weight of 334.42 g/mol, XLogP of 0.64, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid is sourced from PubChem (CID 81065023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).