1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid

C13H15NO3S — CID 65453250

IUPAC1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid
SMILESO=C(CCSc1ccccc1)NC1(C(=O)O)CC1
InChIInChI=1S/C13H15NO3S/c15-11(14-13(7-8-13)12(16)17)6-9-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)
InChIKeyHTIHPNCLCHMEFZ-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.90
Rot. Bonds6

About 1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid

1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid (PubChem CID 65453250) has the molecular formula C13H15NO3S and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid
PubChem CID65453250
Molecular FormulaC13H15NO3S
Molecular Weight265.33 g/mol
Exact Mass265.08
IUPAC Name1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid
SMILESO=C(CCSc1ccccc1)NC1(C(=O)O)CC1
InChIInChI=1S/C13H15NO3S/c15-11(14-13(7-8-13)12(16)17)6-9-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17)
InChIKeyHTIHPNCLCHMEFZ-UHFFFAOYSA-N
XLogP1.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-chlorophenyl)sulfanylpropanoylamino]cyclopropane-1-carboxylic acid
CID 65452594
1-(4-phenylsulfanylbutanoylamino)cyclopentane-1-carboxylic acid
CID 43351141
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
CID 43351108
1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544551
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427
3-(4-fluorophenyl)sulfanyl-N-(1-phenylcyclobutyl)propanamide
CID 55462573
1,5-bis(phenylsulfanyl)pentan-3-one
CID 14244732
1-[[2-(2-hydroxyphenyl)acetyl]amino]cyclopropane-1-carboxylic acid
CID 80740936
N'-acetyl-3-phenylsulfanylpropanehydrazide
CID 30905937
1-[[2-(2-hydroxyphenoxy)acetyl]amino]cyclopropane-1-carboxylic acid
CID 65452796
N-(dicyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 86918327

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid (CID 65453250) is 1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid is O=C(CCSc1ccccc1)NC1(C(=O)O)CC1.
What is the InChIKey of 1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid?
The InChIKey is HTIHPNCLCHMEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S/c15-11(14-13(7-8-13)12(16)17)6-9-18-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,14,15)(H,16,17).
What are the key properties of 1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid?
1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 65453250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).