3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid

C13H19ClN2O3S — CID 106040031

IUPAC3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCc1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C13H19ClN2O3S/c1-2-9(7-12(17)18)8-16-13(19)15-6-5-10-3-4-11(14)20-10/h3-4,9H,2,5-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyWVEXBOABVXHORC-UHFFFAOYSA-N
MW318.83 g/mol
LogP2.74
Rot. Bonds8

About 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid

3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid (PubChem CID 106040031) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
PubChem CID106040031
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
SMILESCCC(CNC(=O)NCCc1ccc(Cl)s1)CC(=O)O
InChIInChI=1S/C13H19ClN2O3S/c1-2-9(7-12(17)18)8-16-13(19)15-6-5-10-3-4-11(14)20-10/h3-4,9H,2,5-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyWVEXBOABVXHORC-UHFFFAOYSA-N
XLogP2.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]amino]methyl]pentanoic acid
CID 81069269
3-[[(5-ethylthiophen-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 106005611
2-[[2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]acetyl]amino]acetic acid
CID 106039693
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
3-[2-(5-chlorothiophen-2-yl)ethylamino]butanoic acid
CID 106036883
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
CID 106039755
4-[2-(5-chlorothiophen-2-yl)ethylamino]-4-oxobutanoic acid
CID 103925944
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111438324
3-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 114154444
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
3-[4-(5-chlorothiophen-2-yl)butylcarbamoylamino]propanoic acid
CID 122013691

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid?
The IUPAC name of 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid (CID 106040031) is 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid?
The canonical SMILES for 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid is CCC(CNC(=O)NCCc1ccc(Cl)s1)CC(=O)O.
What is the InChIKey of 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid?
The InChIKey is WVEXBOABVXHORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-2-9(7-12(17)18)8-16-13(19)15-6-5-10-3-4-11(14)20-10/h3-4,9H,2,5-8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid?
3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid has a molecular weight of 318.83 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid is sourced from PubChem (CID 106040031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).