4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid

C10H12N2O4S — CID 43363851

IUPAC4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1cccs1
InChIInChI=1S/C10H12N2O4S/c13-8(3-4-9(14)15)12-10(16)11-6-7-2-1-5-17-7/h1-2,5H,3-4,6H2,(H,14,15)(H2,11,12,13,16)
InChIKeyDBLAZKMPCDJDGB-UHFFFAOYSA-N
MW256.28 g/mol
LogP0.94
Rot. Bonds5

About 4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid

4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (PubChem CID 43363851) has the molecular formula C10H12N2O4S and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
PubChem CID43363851
Molecular FormulaC10H12N2O4S
Molecular Weight256.28 g/mol
Exact Mass256.05
IUPAC Name4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid
SMILESO=C(O)CCC(=O)NC(=O)NCc1cccs1
InChIInChI=1S/C10H12N2O4S/c13-8(3-4-9(14)15)12-10(16)11-6-7-2-1-5-17-7/h1-2,5H,3-4,6H2,(H,14,15)(H2,11,12,13,16)
InChIKeyDBLAZKMPCDJDGB-UHFFFAOYSA-N
XLogP0.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(thiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 16794949
4-[(5-methylthiophen-2-yl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62056901
2-(dipropylamino)-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 34600944
N,N'-bis(thiophen-2-ylmethyl)oxamide
CID 6421749
2-thiophen-2-yl-N-(thiophen-2-ylmethyl)acetamide
CID 1245174
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 9248959
2-fluoro-N-(thiophen-2-ylmethyl)acetamide
CID 150063829
2-(3-methylquinoxalin-2-yl)sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 35502144
3-[[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-propan-2-ylamino]propanoic acid
CID 60832973
3-[ethyl(thiophen-2-ylmethylcarbamoyl)amino]propanoic acid
CID 61196356
2-(2-methylfuran-3-yl)sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 122136491
1-prop-2-enyl-3-(thiophen-2-ylmethyl)urea
CID 110706901

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid (CID 43363851) is 4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is O=C(O)CCC(=O)NC(=O)NCc1cccs1.
What is the InChIKey of 4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
The InChIKey is DBLAZKMPCDJDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4S/c13-8(3-4-9(14)15)12-10(16)11-6-7-2-1-5-17-7/h1-2,5H,3-4,6H2,(H,14,15)(H2,11,12,13,16).
What are the key properties of 4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid?
4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid has a molecular weight of 256.28 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(thiophen-2-ylmethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 43363851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).