1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid

C14H17NO3S — CID 81362768

IUPAC1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(CSc1ccccc1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H17NO3S/c16-12(9-19-11-5-2-1-3-6-11)15-10-14(13(17)18)7-4-8-14/h1-3,5-6H,4,7-10H2,(H,15,16)(H,17,18)
InChIKeyQJOVDOBIMRPICH-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.15
Rot. Bonds6

About 1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid

1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81362768) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81362768
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(CSc1ccccc1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H17NO3S/c16-12(9-19-11-5-2-1-3-6-11)15-10-14(13(17)18)7-4-8-14/h1-3,5-6H,4,7-10H2,(H,15,16)(H,17,18)
InChIKeyQJOVDOBIMRPICH-UHFFFAOYSA-N
XLogP2.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361689
1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544551
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544916
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-phenylsulfanylacetamide
CID 115456171
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311981
N-[(4-hydroxyoxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 79039200
4-[(3-phenylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542743
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylacetamide
CID 75538689
1-[[[2-(2-hydroxyphenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115432866
1-[[(2-phenylacetyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449471
4-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543228

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid (CID 81362768) is 1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid is O=C(CSc1ccccc1)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is QJOVDOBIMRPICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-12(9-19-11-5-2-1-3-6-11)15-10-14(13(17)18)7-4-8-14/h1-3,5-6H,4,7-10H2,(H,15,16)(H,17,18).
What are the key properties of 1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid?
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81362768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).