3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid

C12H18N2O3S — CID 55127095

IUPAC3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)C)c1ccsc1
InChIInChI=1S/C12H18N2O3S/c1-7(2)10(11(15)16)14-12(17)13-8(3)9-4-5-18-6-9/h4-8,10H,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyNRJRNMIUJLIMAM-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.22
Rot. Bonds5

About 3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid

3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid (PubChem CID 55127095) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid
PubChem CID55127095
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)C)c1ccsc1
InChIInChI=1S/C12H18N2O3S/c1-7(2)10(11(15)16)14-12(17)13-8(3)9-4-5-18-6-9/h4-8,10H,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyNRJRNMIUJLIMAM-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-hydroxy-3-(1-thiophen-3-ylethyl)urea
CID 23821299
3-methoxy-2-(1-thiophen-3-ylethylcarbamoylamino)propanoic acid
CID 81080977
(2S)-3-methyl-2-(1-thiophen-2-ylethylcarbamoylamino)butanoic acid
CID 61199612
2-[(1-thiophen-3-ylethylcarbamoylamino)methyl]pentanoic acid
CID 65221822
2-chloro-N-(1-thiophen-3-ylethyl)acetamide
CID 62842251
1-(1-thiophen-3-ylethyl)-3-(2,2,2-trifluoroethyl)urea
CID 116655677
(2S)-3-methyl-2-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 61475940
2-[4-(1-thiophen-3-ylethylcarbamoylamino)phenyl]acetic acid
CID 62844073
2-(tert-butylamino)-N-(1-thiophen-3-ylethyl)acetamide
CID 79257384
2-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)pentanoic acid
CID 62843561
2-[2-oxo-2-(1-thiophen-3-ylethylamino)ethoxy]acetic acid
CID 62841517
(2S,3R)-3-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 104965687

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid (CID 55127095) is 3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid is CC(NC(=O)NC(C(=O)O)C(C)C)c1ccsc1.
What is the InChIKey of 3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid?
The InChIKey is NRJRNMIUJLIMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-7(2)10(11(15)16)14-12(17)13-8(3)9-4-5-18-6-9/h4-8,10H,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid?
3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-thiophen-3-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 55127095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).