1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid

C14H17NO3S — CID 81158714

IUPAC1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(CSCc1ccccc1)NC1(C(=O)O)CCC1
InChIInChI=1S/C14H17NO3S/c16-12(15-14(13(17)18)7-4-8-14)10-19-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,15,16)(H,17,18)
InChIKeyILPKTKSQVLPXMQ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.04
Rot. Bonds6

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

1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid (PubChem CID 81158714) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
PubChem CID81158714
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC Name1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
SMILESO=C(CSCc1ccccc1)NC1(C(=O)O)CCC1
InChIInChI=1S/C14H17NO3S/c16-12(15-14(13(17)18)7-4-8-14)10-19-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,15,16)(H,17,18)
InChIKeyILPKTKSQVLPXMQ-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[2-[(3,5-dimethylphenyl)methylsulfanyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 118790500
1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 119176363
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
3-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]oxolane-3-carboxylic acid
CID 64889000
1-[[2-(3-hydroxyphenyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81163856
1-[(2-naphthalen-2-ylacetyl)amino]cyclobutane-1-carboxylic acid
CID 81164008
2-benzylsulfanyl-N-phenylacetamide
CID 584914
N-[1-(hydroxymethyl)cyclohexyl]-2-(2-phenylethylsulfanyl)acetamide
CID 62521811
4-methyl-1-[[2-(thiophen-2-ylmethylsulfanyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 43172601
N,N-diethyl-1-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]cyclohexane-1-carboxamide
CID 55983584
2-[(4-chlorophenyl)methylsulfanyl]-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 62518929
1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
CID 81157954

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid (CID 81158714) is 1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid is O=C(CSCc1ccccc1)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
The InChIKey is ILPKTKSQVLPXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c16-12(15-14(13(17)18)7-4-8-14)10-19-9-11-5-2-1-3-6-11/h1-3,5-6H,4,7-10H2,(H,15,16)(H,17,18).
What are the key properties of 1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid?
1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid has a molecular weight of 279.36 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81158714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).