1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid

C17H23NO3S — CID 120544551

IUPAC1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCSc1ccccc1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H23NO3S/c19-15(9-12-22-14-7-3-1-4-8-14)18-13-17(16(20)21)10-5-2-6-11-17/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,19)(H,20,21)
InChIKeyIPPZFRFWDDBTMP-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.32
Rot. Bonds7

About 1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 120544551) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID120544551
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(CCSc1ccccc1)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H23NO3S/c19-15(9-12-22-14-7-3-1-4-8-14)18-13-17(16(20)21)10-5-2-6-11-17/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,19)(H,20,21)
InChIKeyIPPZFRFWDDBTMP-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443463
1-[[3-(2-fluorophenyl)sulfanylpropanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449302
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-phenylsulfanylbutanamide
CID 80717229
N-[[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]methyl]-3-phenylsulfanylpropanamide
CID 95983109
1-[(3-pyridin-2-ylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115435618
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544916
1-(3-phenylsulfanylpropanoylamino)cyclopropane-1-carboxylic acid
CID 65453250
1-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432866
1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544296
N-(cyclopropylmethyl)-3-phenylsulfanylpropanamide
CID 51076427

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid (CID 120544551) is 1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid is O=C(CCSc1ccccc1)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IPPZFRFWDDBTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c19-15(9-12-22-14-7-3-1-4-8-14)18-13-17(16(20)21)10-5-2-6-11-17/h1,3-4,7-8H,2,5-6,9-13H2,(H,18,19)(H,20,21).
What are the key properties of 1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120544551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).