4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid

C11H16N2O4S — CID 66247828

IUPAC4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)CSCC#N)C1COCC1C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-2-13(10(14)7-18-4-3-12)9-6-17-5-8(9)11(15)16/h8-9H,2,4-7H2,1H3,(H,15,16)
InChIKeyNHBFRTFTBHSFBP-UHFFFAOYSA-N
MW272.33 g/mol
LogP0.19
Rot. Bonds6

About 4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid

4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid (PubChem CID 66247828) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid
PubChem CID66247828
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid
SMILESCCN(C(=O)CSCC#N)C1COCC1C(=O)O
InChIInChI=1S/C11H16N2O4S/c1-2-13(10(14)7-18-4-3-12)9-6-17-5-8(9)11(15)16/h8-9H,2,4-7H2,1H3,(H,15,16)
InChIKeyNHBFRTFTBHSFBP-UHFFFAOYSA-N
XLogP0.19
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-acetamidoacetyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245449
4-[[2-[acetyl(methyl)amino]acetyl]-ethylamino]oxolane-3-carboxylic acid
CID 66246837
4-[ethyl-[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]oxolane-3-carboxylic acid
CID 112602262
4-[ethyl(methylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66245135
4-[2-cyanoethyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66247455
4-[cyclopent-3-ene-1-carbonyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66246028
4-[[2-cyanoethyl(methyl)carbamoyl]-propylamino]oxolane-3-carboxylic acid
CID 66251544
4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid
CID 66253390
4-[ethyl-[2-(4-methylphenyl)acetyl]amino]oxolane-3-carboxylic acid
CID 66246021
4-[[2-cyanopropyl(methyl)carbamoyl]-ethylamino]oxolane-3-carboxylic acid
CID 66245749
4-[(3,5-dimethylpiperidine-1-carbonyl)-ethylamino]oxolane-3-carboxylic acid
CID 66245344
4-[[2-(2,5-dioxoimidazolidin-1-yl)acetyl]-ethylamino]oxolane-3-carboxylic acid
CID 66247220

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid (CID 66247828) is 4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid is CCN(C(=O)CSCC#N)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid?
The InChIKey is NHBFRTFTBHSFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-2-13(10(14)7-18-4-3-12)9-6-17-5-8(9)11(15)16/h8-9H,2,4-7H2,1H3,(H,15,16).
What are the key properties of 4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid?
4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid has a molecular weight of 272.33 g/mol, XLogP of 0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(cyanomethylsulfanyl)acetyl]-ethylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66247828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).