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

C11H15ClN2O4S — CID 106039755

IUPAC2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)NCCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C11H15ClN2O4S/c1-18-6-8(10(15)16)14-11(17)13-5-4-7-2-3-9(12)19-7/h2-3,8H,4-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOFKPWZQJMHKDMN-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.34
Rot. Bonds7

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

2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid (PubChem CID 106039755) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
PubChem CID106039755
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC Name2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)NCCc1ccc(Cl)s1)C(=O)O
InChIInChI=1S/C11H15ClN2O4S/c1-18-6-8(10(15)16)14-11(17)13-5-4-7-2-3-9(12)19-7/h2-3,8H,4-6H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyOFKPWZQJMHKDMN-UHFFFAOYSA-N
XLogP1.34
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-3-methoxypropanoic acid
CID 81082349
2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-4-methoxybutanoic acid
CID 106040463
(2S)-2-amino-N-[2-(5-chlorothiophen-2-yl)ethyl]propanamide
CID 103630177
2-[3-(5-chlorothiophen-2-yl)propanoylamino]-4-methoxybutanoic acid
CID 120703252
2-(5-chlorothiophen-2-yl)ethylcarbamic acid
CID 115171101
2-acetamido-3-[2-(5-chlorothiophen-2-yl)ethylamino]propanoic acid
CID 106036805
2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]pentanoic acid
CID 18071951
(2S)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]butanoic acid
CID 113363086
(2S)-2-[(5-chlorothiophen-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 29295898
3-[[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 106040031
3-[2-(5-chlorothiophen-2-yl)ethylamino]-3-oxopropanoic acid
CID 104889314
N-[2-(5-chlorothiophen-2-yl)ethyl]-2-methylsulfanylpropanamide
CID 86996141

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid (CID 106039755) is 2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid is COCC(NC(=O)NCCc1ccc(Cl)s1)C(=O)O.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid?
The InChIKey is OFKPWZQJMHKDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-18-6-8(10(15)16)14-11(17)13-5-4-7-2-3-9(12)19-7/h2-3,8H,4-6H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid?
2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid has a molecular weight of 306.77 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)ethylcarbamoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 106039755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).