4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid

C12H18N2O5S2 — CID 119173398

IUPAC4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid
SMILESCC(NS(=O)(=O)c1cccs1)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H18N2O5S2/c1-9(12(17)14(2)7-3-5-10(15)16)13-21(18,19)11-6-4-8-20-11/h4,6,8-9,13H,3,5,7H2,1-2H3,(H,15,16)
InChIKeyUPUODPNAPNDENE-UHFFFAOYSA-N
MW334.42 g/mol
LogP0.74
Rot. Bonds8

About 4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid

4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid (PubChem CID 119173398) has the molecular formula C12H18N2O5S2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid
PubChem CID119173398
Molecular FormulaC12H18N2O5S2
Molecular Weight334.42 g/mol
Exact Mass334.07
IUPAC Name4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid
SMILESCC(NS(=O)(=O)c1cccs1)C(=O)N(C)CCCC(=O)O
InChIInChI=1S/C12H18N2O5S2/c1-9(12(17)14(2)7-3-5-10(15)16)13-21(18,19)11-6-4-8-20-11/h4,6,8-9,13H,3,5,7H2,1-2H3,(H,15,16)
InChIKeyUPUODPNAPNDENE-UHFFFAOYSA-N
XLogP0.74
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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-2-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]propanoic acid
CID 119200841
N-(2-aminoethyl)-N-(2-phenylethyl)-2-(thiophen-2-ylsulfonylamino)propanamide;hydrochloride
CID 120886821
N-propyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 46820888
2-methyl-2-[2-(thiophen-2-ylsulfonylamino)propanoylamino]butanoic acid
CID 119199790
4-[methyl(1-thiophen-2-ylpropan-2-ylcarbamoyl)amino]butanoic acid
CID 63292151
4-[[2-(methanesulfonamido)-4-methylpentanoyl]-methylamino]butanoic acid
CID 43360119
(2S)-3-methyl-2-(thiophen-2-ylsulfonylamino)pentanoic acid
CID 61173993
(2S)-N-[3-[benzyl(methyl)amino]propyl]-3-methyl-2-(thiophen-2-ylsulfonylamino)butanamide
CID 29296315
N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 55909310
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(thiophen-2-ylsulfonylamino)propanamide
CID 120944970
4-[methyl-(2-thiophen-2-ylsulfanylacetyl)amino]butanoic acid
CID 43360065
N-piperidin-4-yl-2-(thiophen-2-ylsulfonylamino)propanamide
CID 119387925

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid (CID 119173398) is 4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid is CC(NS(=O)(=O)c1cccs1)C(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid?
The InChIKey is UPUODPNAPNDENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S2/c1-9(12(17)14(2)7-3-5-10(15)16)13-21(18,19)11-6-4-8-20-11/h4,6,8-9,13H,3,5,7H2,1-2H3,(H,15,16).
What are the key properties of 4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid?
4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid has a molecular weight of 334.42 g/mol, XLogP of 0.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-(thiophen-2-ylsulfonylamino)propanoyl]amino]butanoic acid is sourced from PubChem (CID 119173398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).