4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid

C12H18N2O4S — CID 55076436

IUPAC4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
SMILESCOCCC(NC(=O)NCCc1ccsc1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-18-6-3-10(11(15)16)14-12(17)13-5-2-9-4-7-19-8-9/h4,7-8,10H,2-3,5-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyFVQBXCJKXXISEJ-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.08
Rot. Bonds8

About 4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid

4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid (PubChem CID 55076436) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
PubChem CID55076436
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
SMILESCOCCC(NC(=O)NCCc1ccsc1)C(=O)O
InChIInChI=1S/C12H18N2O4S/c1-18-6-3-10(11(15)16)14-12(17)13-5-2-9-4-7-19-8-9/h4,7-8,10H,2-3,5-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyFVQBXCJKXXISEJ-UHFFFAOYSA-N
XLogP1.08
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-methylsulfanyl-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid
CID 104910048
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
2-amino-3-methoxy-N-(2-thiophen-3-ylethyl)propanamide;hydrochloride
CID 120985605
N-(2-methoxyethyl)-3-(2-thiophen-3-ylethylamino)propanamide
CID 113409977
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
5-methoxy-2-[2-(1,3-thiazol-2-yl)ethylcarbamoylamino]pentanoic acid
CID 81082251
2-(thiophen-3-ylmethylcarbamoylamino)pentanedioic acid
CID 55175256
1-(2-hydroxy-1-phenylethyl)-3-(2-thiophen-3-ylethyl)urea
CID 110895806
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526
4-methoxy-2-[[3-oxo-3-(propylamino)propyl]carbamoylamino]butanoic acid
CID 62473070
4-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoylamino]butanoic acid
CID 55076531
(2S)-2-(3-thiophen-3-ylpropanoylamino)pentanoic acid
CID 99851728

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid (CID 55076436) is 4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid is COCCC(NC(=O)NCCc1ccsc1)C(=O)O.
What is the InChIKey of 4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid?
The InChIKey is FVQBXCJKXXISEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-18-6-3-10(11(15)16)14-12(17)13-5-2-9-4-7-19-8-9/h4,7-8,10H,2-3,5-6H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid?
4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-(2-thiophen-3-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 55076436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).