2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid

C11H14N2O5S — CID 55175256

IUPAC2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c14-9(15)2-1-8(10(16)17)13-11(18)12-5-7-3-4-19-6-7/h3-4,6,8H,1-2,5H2,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyBXMPIMSCSNIWHH-UHFFFAOYSA-N
MW286.31 g/mol
LogP0.87
Rot. Bonds7

About 2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid

2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid (PubChem CID 55175256) has the molecular formula C11H14N2O5S and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
PubChem CID55175256
Molecular FormulaC11H14N2O5S
Molecular Weight286.31 g/mol
Exact Mass286.06
IUPAC Name2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
SMILESO=C(O)CCC(NC(=O)NCc1ccsc1)C(=O)O
InChIInChI=1S/C11H14N2O5S/c14-9(15)2-1-8(10(16)17)13-11(18)12-5-7-3-4-19-6-7/h3-4,6,8H,1-2,5H2,(H,14,15)(H,16,17)(H2,12,13,18)
InChIKeyBXMPIMSCSNIWHH-UHFFFAOYSA-N
XLogP0.87
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-oxo-2-(thiophen-3-ylmethylcarbamoylamino)butanoic acid
CID 63244227
(2S)-2-(1-thiophen-3-ylpropan-2-ylcarbamoylamino)pentanedioic acid
CID 61475692
3-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244721
3-(1H-imidazol-5-yl)-2-(thiophen-3-ylmethylcarbamoylamino)propanoic acid
CID 63244544
6-(thiophen-3-ylmethylcarbamoylamino)hexanoic acid
CID 63244762
7-(thiophen-3-ylmethylcarbamoylamino)heptanoic acid
CID 63244412
(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106005543
(2S)-5-amino-2-(benzylcarbamoylamino)-5-oxopentanoic acid
CID 61181145
(2S)-2-[(2-fluorophenyl)methylcarbamoylamino]pentanedioic acid
CID 61189681
2-(furan-2-ylmethylcarbamoylamino)pentanedioic acid
CID 61189328
(2S)-2-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pentanedioic acid
CID 62309110
1-(4-hydroxy-3-methylbutan-2-yl)-3-(thiophen-3-ylmethyl)urea
CID 111454363

Frequently Asked Questions

What is the IUPAC name of 2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid?
The IUPAC name of 2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid (CID 55175256) is 2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for 2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid?
The canonical SMILES for 2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid is O=C(O)CCC(NC(=O)NCc1ccsc1)C(=O)O.
What is the InChIKey of 2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid?
The InChIKey is BXMPIMSCSNIWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5S/c14-9(15)2-1-8(10(16)17)13-11(18)12-5-7-3-4-19-6-7/h3-4,6,8H,1-2,5H2,(H,14,15)(H,16,17)(H2,12,13,18).
What are the key properties of 2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid?
2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid has a molecular weight of 286.31 g/mol, XLogP of 0.87, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 55175256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).