4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid

C13H25NO3S — CID 103090480

IUPAC4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid
SMILESCCCN(CCCCSC)C1COCC1C(=O)O
InChIInChI=1S/C13H25NO3S/c1-3-6-14(7-4-5-8-18-2)12-10-17-9-11(12)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyLBRGMJVDGMIBLR-UHFFFAOYSA-N
MW275.41 g/mol
LogP1.94
Rot. Bonds9

About 4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid

4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid (PubChem CID 103090480) has the molecular formula C13H25NO3S and a molecular weight of 275.41 g/mol. Its IUPAC name is 4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid
PubChem CID103090480
Molecular FormulaC13H25NO3S
Molecular Weight275.41 g/mol
Exact Mass275.16
IUPAC Name4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid
SMILESCCCN(CCCCSC)C1COCC1C(=O)O
InChIInChI=1S/C13H25NO3S/c1-3-6-14(7-4-5-8-18-2)12-10-17-9-11(12)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16)
InChIKeyLBRGMJVDGMIBLR-UHFFFAOYSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 51.94
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-[ethyl(4-methylsulfanylbutyl)amino]oxolane-3-carboxylic acid
CID 103090479
4-[but-3-ynyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253813
4-[cyclopropylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253255
4-[2-cyclopentylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 114191556
4-[2-hydroxybutyl(propyl)amino]oxolane-3-carboxylic acid
CID 66253439
4-[2-piperidin-1-ylethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66254024
4-[cycloheptylmethyl(propyl)amino]oxolane-3-carboxylic acid
CID 66252514
4-[methyl(3-methylsulfanylpropylcarbamoyl)amino]oxolane-3-carboxylic acid
CID 66265349
4-[(3-cyclopentyl-2-hydroxypropyl)-propylamino]oxolane-3-carboxylic acid
CID 103159418
4-[acetyl(propyl)amino]oxolane-3-carboxylic acid
CID 66257984
4-[3-ethoxypropyl(ethyl)amino]oxolane-3-carboxylic acid
CID 66246291
4-[[2-(methoxycarbonylamino)-2-oxoethyl]-propylamino]oxolane-3-carboxylic acid
CID 66253469

Frequently Asked Questions

What is the IUPAC name of 4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid (CID 103090480) is 4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid is CCCN(CCCCSC)C1COCC1C(=O)O.
What is the InChIKey of 4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid?
The InChIKey is LBRGMJVDGMIBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S/c1-3-6-14(7-4-5-8-18-2)12-10-17-9-11(12)13(15)16/h11-12H,3-10H2,1-2H3,(H,15,16).
What are the key properties of 4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid?
4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid has a molecular weight of 275.41 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methylsulfanylbutyl(propyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 103090480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).