1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid

C13H14ClNO3S — CID 65452594

IUPAC1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(CCSc1ccc(Cl)cc1)NC1(C(=O)O)CC1
InChIInChI=1S/C13H14ClNO3S/c14-9-1-3-10(4-2-9)19-8-5-11(16)15-13(6-7-13)12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeySUWAXWMSLRFDOL-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.56
Rot. Bonds6

About 1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid

1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid (PubChem CID 65452594) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid
PubChem CID65452594
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid
SMILESO=C(CCSc1ccc(Cl)cc1)NC1(C(=O)O)CC1
InChIInChI=1S/C13H14ClNO3S/c14-9-1-3-10(4-2-9)19-8-5-11(16)15-13(6-7-13)12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18)
InChIKeySUWAXWMSLRFDOL-UHFFFAOYSA-N
XLogP2.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid
CID 65453250
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
CID 43351108
3-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclohexyl]propanamide
CID 62520950
1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 43351141
4-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclobutyl]butanamide
CID 115877913
3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 64890600
1-[3-(2-bromo-5-chlorophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 120688371
2-(4-chlorophenyl)sulfanyl-N-[1-(hydroxymethyl)cyclopropyl]acetamide
CID 115877823
3-(4-chlorophenyl)sulfanyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]propanamide
CID 55528188
1-[4-(4-chlorophenyl)butanoylamino]-3-hydroxycyclobutane-1-carboxylic acid
CID 138050337
N-(5-chloro-2-methoxyphenyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 1337784
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 43091873

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid (CID 65452594) is 1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid is O=C(CCSc1ccc(Cl)cc1)NC1(C(=O)O)CC1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid?
The InChIKey is SUWAXWMSLRFDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c14-9-1-3-10(4-2-9)19-8-5-11(16)15-13(6-7-13)12(17)18/h1-4H,5-8H2,(H,15,16)(H,17,18).
What are the key properties of 1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid?
1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid has a molecular weight of 299.78 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 65452594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).