2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid

C15H16N2O3S — CID 90922520

IUPAC2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid
SMILESO=C(NCc1ccccc1)NC(Cc1ccsc1)C(=O)O
InChIInChI=1S/C15H16N2O3S/c18-14(19)13(8-12-6-7-21-10-12)17-15(20)16-9-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2,(H,18,19)(H2,16,17,20)
InChIKeyXAYBGQBULOTVML-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.24
Rot. Bonds6

About 2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid

2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid (PubChem CID 90922520) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid
PubChem CID90922520
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid
SMILESO=C(NCc1ccccc1)NC(Cc1ccsc1)C(=O)O
InChIInChI=1S/C15H16N2O3S/c18-14(19)13(8-12-6-7-21-10-12)17-15(20)16-9-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2,(H,18,19)(H2,16,17,20)
InChIKeyXAYBGQBULOTVML-UHFFFAOYSA-N
XLogP2.24
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid?
The IUPAC name of 2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid (CID 90922520) is 2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid.
What is the SMILES notation for 2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid?
The canonical SMILES for 2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid is O=C(NCc1ccccc1)NC(Cc1ccsc1)C(=O)O.
What is the InChIKey of 2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid?
The InChIKey is XAYBGQBULOTVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c18-14(19)13(8-12-6-7-21-10-12)17-15(20)16-9-11-4-2-1-3-5-11/h1-7,10,13H,8-9H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid?
2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid has a molecular weight of 304.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-3-thiophen-3-ylpropanoic acid is sourced from PubChem (CID 90922520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).