3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid

C12H18N2O5S2 — CID 61007151

IUPAC3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCNS(=O)(=O)c1cccs1
InChIInChI=1S/C12H18N2O5S2/c1-2-14(8-6-11(16)17)10(15)5-7-13-21(18,19)12-4-3-9-20-12/h3-4,9,13H,2,5-8H2,1H3,(H,16,17)
InChIKeyJEIBHHJLQHNJJZ-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.74
Rot. Bonds9

About 3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid

3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid (PubChem CID 61007151) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
PubChem CID61007151
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)CCNS(=O)(=O)c1cccs1
InChIInChI=1S/C12H18N2O5S2/c1-2-14(8-6-11(16)17)10(15)5-7-13-21(18,19)12-4-3-9-20-12/h3-4,9,13H,2,5-8H2,1H3,(H,16,17)
InChIKeyJEIBHHJLQHNJJZ-UHFFFAOYSA-N
XLogP0.74
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[methyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 62626367
4,4-dimethyl-6-(thiophen-2-ylsulfonylamino)hexanoic acid
CID 65285268
3-(thiophen-2-ylsulfonylamino)propanoate
CID 3420084
N-[2-(dimethylamino)ethyl]-N-[2-(thiophen-2-ylsulfonylamino)ethyl]acetamide
CID 113053614
3-[ethyl-[3-[(2,4,6-trimethylphenyl)sulfonylamino]propanoyl]amino]propanoic acid
CID 120516640
3-[[3-(diethylamino)-3-oxopropyl]sulfamoyl]thiophene-2-carboxylic acid
CID 60925499
N-[2-(ethylamino)ethyl]thiophene-2-sulfonamide;hydrochloride
CID 119973565
N-(2-ethoxyethyl)thiophene-2-sulfonamide
CID 3855268
3-methyl-4-[3-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
CID 81065023
2-[2-(thiophen-2-ylsulfonylamino)ethoxy]acetic acid
CID 79457092
methyl 6-(thiophen-2-ylsulfonylamino)hexanoate
CID 43404961
N-pentylthiophene-2-sulfonamide
CID 5150701

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid (CID 61007151) is 3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)CCNS(=O)(=O)c1cccs1.
What is the InChIKey of 3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?
The InChIKey is JEIBHHJLQHNJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-2-14(8-6-11(16)17)10(15)5-7-13-21(18,19)12-4-3-9-20-12/h3-4,9,13H,2,5-8H2,1H3,(H,16,17).
What are the key properties of 3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid?
3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid has a molecular weight of 334.42 g/mol, XLogP of 0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid is sourced from PubChem (CID 61007151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).