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

C10H14N2O3S — CID 81361593

IUPAC1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESN#CCSCC(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C10H14N2O3S/c11-4-5-16-6-8(13)12-7-10(9(14)15)2-1-3-10/h1-3,5-7H2,(H,12,13)(H,14,15)
InChIKeyCASYNXREHAAFOM-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.61
Rot. Bonds6

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

1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81361593) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81361593
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESN#CCSCC(=O)NCC1(C(=O)O)CCC1
InChIInChI=1S/C10H14N2O3S/c11-4-5-16-6-8(13)12-7-10(9(14)15)2-1-3-10/h1-3,5-7H2,(H,12,13)(H,14,15)
InChIKeyCASYNXREHAAFOM-UHFFFAOYSA-N
XLogP0.61
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(cyanomethylsulfanyl)-N-[(1-hydroxycyclohexyl)methyl]acetamide
CID 65114138
1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
1-[(4,4,4-trifluorobutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445234
2-(cyanomethylsulfanyl)-N-[1-(hydroxymethyl)cyclohexyl]acetamide
CID 62520946
1-[(butanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362512
1-[[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369828
1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81361689
2-(cyanomethylsulfanyl)acetohydrazide
CID 43348499
2-[[2-(cyanomethylsulfanyl)acetyl]amino]-1-methylcyclohexane-1-carboxylic acid
CID 83214663
1-[[[2-(prop-2-enylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436444
1-[(5-aminopentanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445879
1-[[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543650

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 81361593) is 1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid is N#CCSCC(=O)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is CASYNXREHAAFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c11-4-5-16-6-8(13)12-7-10(9(14)15)2-1-3-10/h1-3,5-7H2,(H,12,13)(H,14,15).
What are the key properties of 1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(cyanomethylsulfanyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81361593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).