3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid

C12H18N2O3S — CID 63244368

IUPAC3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid
SMILESCCN(C(=O)NCc1ccsc1)C(C)CC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-14(9(2)6-11(15)16)12(17)13-7-10-4-5-18-8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyBFNVBLYDGJJRAN-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.14
Rot. Bonds6

About 3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid

3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid (PubChem CID 63244368) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid
PubChem CID63244368
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid
SMILESCCN(C(=O)NCc1ccsc1)C(C)CC(=O)O
InChIInChI=1S/C12H18N2O3S/c1-3-14(9(2)6-11(15)16)12(17)13-7-10-4-5-18-8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyBFNVBLYDGJJRAN-UHFFFAOYSA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid?
The IUPAC name of 3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid (CID 63244368) is 3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid.
What is the SMILES notation for 3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid?
The canonical SMILES for 3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid is CCN(C(=O)NCc1ccsc1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid?
The InChIKey is BFNVBLYDGJJRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-3-14(9(2)6-11(15)16)12(17)13-7-10-4-5-18-8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid?
3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(thiophen-3-ylmethylcarbamoyl)amino]butanoic acid is sourced from PubChem (CID 63244368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).