2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid

C13H16ClNO3S — CID 120535867

IUPAC2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid
SMILESCC(C(=O)NC(CC1CC1)C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C13H16ClNO3S/c1-7(10-4-5-11(14)19-10)12(16)15-9(13(17)18)6-8-2-3-8/h4-5,7-9H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyDJPMQTWNDLLPHL-UHFFFAOYSA-N
MW301.80 g/mol
LogP2.87
Rot. Bonds6

About 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid

2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid (PubChem CID 120535867) has the molecular formula C13H16ClNO3S and a molecular weight of 301.80 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid
PubChem CID120535867
Molecular FormulaC13H16ClNO3S
Molecular Weight301.80 g/mol
Exact Mass301.05
IUPAC Name2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid
SMILESCC(C(=O)NC(CC1CC1)C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C13H16ClNO3S/c1-7(10-4-5-11(14)19-10)12(16)15-9(13(17)18)6-8-2-3-8/h4-5,7-9H,2-3,6H2,1H3,(H,15,16)(H,17,18)
InChIKeyDJPMQTWNDLLPHL-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.80
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-2-[2-(5-chlorothiophen-2-yl)propanoylamino]hex-4-enoic acid
CID 120693743
N-(2-amino-1-cyclopropylethyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119613918
methyl (2S)-2-[[(2S)-2-(5-chlorothiophen-2-yl)propanoyl]amino]butanoate
CID 97008635
(3S)-3-(4-chlorophenyl)-3-[2-(5-chlorothiophen-2-yl)propanoylamino]propanoic acid
CID 120531575
3-cyclopropyl-2-[[2-methyl-3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 120689540
N-(1-aminohexan-2-yl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119665756
5-[[2-(5-chlorothiophen-2-yl)propanoylamino]methyl]oxolane-2-carboxamide
CID 71851839
2-[2-(5-chlorothiophen-2-yl)propanoylamino]-2-methylbutanoic acid
CID 120518542
2-(5-chlorothiophen-2-yl)-N-(pyrrolidin-2-ylmethyl)propanamide;hydrochloride
CID 119510927
N-[2-(aminomethyl)cyclohexyl]-2-(5-chlorothiophen-2-yl)propanamide
CID 119609976
N-(3-aminopropyl)-2-(5-chlorothiophen-2-yl)propanamide
CID 119405790
2-[2-(5-chlorothiophen-2-yl)propanoyl-cyclopropylamino]acetic acid
CID 120517629

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid (CID 120535867) is 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid is CC(C(=O)NC(CC1CC1)C(=O)O)c1ccc(Cl)s1.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid?
The InChIKey is DJPMQTWNDLLPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3S/c1-7(10-4-5-11(14)19-10)12(16)15-9(13(17)18)6-8-2-3-8/h4-5,7-9H,2-3,6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid?
2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid has a molecular weight of 301.80 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)propanoylamino]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 120535867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).