4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid

C14H25NO4S — CID 120542809

IUPAC4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
SMILESCCCCSC(C)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H25NO4S/c1-3-4-9-20-11(2)12(16)15-10-14(13(17)18)5-7-19-8-6-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySMMDRUDMVICWMU-UHFFFAOYSA-N
MW303.42 g/mol
LogP1.91
Rot. Bonds8

About 4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid

4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid (PubChem CID 120542809) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is 4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
PubChem CID120542809
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Name4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
SMILESCCCCSC(C)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C14H25NO4S/c1-3-4-9-20-11(2)12(16)15-10-14(13(17)18)5-7-19-8-6-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18)
InChIKeySMMDRUDMVICWMU-UHFFFAOYSA-N
XLogP1.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 51.91
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

4-[[(2-amino-3-methylbutanoyl)amino]methyl]oxane-4-carboxylic acid
CID 113310182
4-[[[(2R)-2-amino-4-methylpentanoyl]amino]methyl]oxane-4-carboxylic acid
CID 104903845
4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
CID 120542139
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
3-[(2-methylpropanoylamino)methyl]oxolane-3-carboxylic acid
CID 165463327
4-[[2-(2-chlorophenyl)sulfanylpropanoylamino]methyl]oxane-4-carboxylic acid
CID 120541875
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
CID 84670127
4-[(3-ethylpentan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440545
4-[(4-methylpentylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440519
4-[(5-methylhexylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440627
4-[(5-methylhexan-2-ylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440547
4-[[(1-amino-1-oxopropan-2-yl)carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440356

Frequently Asked Questions

What is the IUPAC name of 4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid (CID 120542809) is 4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid is CCCCSC(C)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is SMMDRUDMVICWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-3-4-9-20-11(2)12(16)15-10-14(13(17)18)5-7-19-8-6-14/h11H,3-10H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid?
4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 303.42 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).