4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid

C12H21NO4S — CID 66235341

IUPAC4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid
SMILESCCCCSCC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C12H21NO4S/c1-3-4-5-18-8-11(14)13(2)10-7-17-6-9(10)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyMAXJQUPTOFEXHG-UHFFFAOYSA-N
MW275.37 g/mol
LogP1.08
Rot. Bonds7

About 4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid

4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid (PubChem CID 66235341) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid
PubChem CID66235341
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid
SMILESCCCCSCC(=O)N(C)C1COCC1C(=O)O
InChIInChI=1S/C12H21NO4S/c1-3-4-5-18-8-11(14)13(2)10-7-17-6-9(10)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16)
InChIKeyMAXJQUPTOFEXHG-UHFFFAOYSA-N
XLogP1.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[hexanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66236749
4-[3-(ethylamino)propanoyl-methylamino]oxolane-3-carboxylic acid
CID 66235417
4-[methyl-[2-(2-methylphenyl)sulfanylacetyl]amino]oxolane-3-carboxylic acid
CID 66236759
4-[[butan-2-yl(butyl)carbamoyl]-methylamino]oxolane-3-carboxylic acid
CID 66266526
4-[methyl-[2-(propan-2-ylamino)acetyl]amino]oxolane-3-carboxylic acid
CID 66237430
4-[methyl-[2-(tetrazol-1-yl)acetyl]amino]oxolane-3-carboxylic acid
CID 66236144
4-[3-acetamidopropanoyl(methyl)amino]oxolane-3-carboxylic acid
CID 66235946
4-[[(2R)-2-aminopentanoyl]-methylamino]oxolane-3-carboxylic acid
CID 107570009
4-[(2-propan-2-ylsulfanylacetyl)-propylamino]oxolane-3-carboxylic acid
CID 66253390
4-[methyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66265349
2-[(2-butylsulfanylacetyl)-methylamino]acetic acid
CID 43356278
4-[(2-amino-2-ethylbutanoyl)-methylamino]oxolane-3-carboxylic acid
CID 79814802

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid (CID 66235341) is 4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid is CCCCSCC(=O)N(C)C1COCC1C(=O)O.
What is the InChIKey of 4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid?
The InChIKey is MAXJQUPTOFEXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c1-3-4-5-18-8-11(14)13(2)10-7-17-6-9(10)12(15)16/h9-10H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid?
4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 1.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylsulfanylacetyl)-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66235341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).