4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid

C10H17NO4S — CID 119357821

IUPAC4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid
SMILESCSCCCC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C10H17NO4S/c1-16-6-2-3-9(12)11-4-5-15-8(7-11)10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyALFHDUQMPKJYPQ-UHFFFAOYSA-N
MW247.32 g/mol
LogP0.44
Rot. Bonds5

About 4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid

4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid (PubChem CID 119357821) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid
PubChem CID119357821
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid
SMILESCSCCCC(=O)N1CCOC(C(=O)O)C1
InChIInChI=1S/C10H17NO4S/c1-16-6-2-3-9(12)11-4-5-15-8(7-11)10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKeyALFHDUQMPKJYPQ-UHFFFAOYSA-N
XLogP0.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.44
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-(5-aminohexanoyl)morpholine-2-carboxylic acid
CID 82852225
4-[4-(4-methylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119238769
(2R)-4-(3-cyclobutylpropanoyl)morpholine-2-carboxylic acid
CID 129397543
(2S)-4-[3-(2-methylpropoxy)propanoyl]morpholine-2-carboxylic acid
CID 125154347
4-acetylmorpholine-2-carboxylic acid
CID 20598078
(2S)-4-[5-(4-bromophenyl)pentanoyl]morpholine-2-carboxylic acid
CID 124700538
1-[(3R)-3-aminopyrrolidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119413509
4-acetylmorpholine-2-carboxylic acid;ethane
CID 144675076
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]morpholine-2-carboxylic acid
CID 112602092
4-(4-oxo-4-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119239623
4-(2-butoxyacetyl)morpholine-2-carboxylic acid
CID 119239275
1-[2-(aminomethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one
CID 114398267

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid (CID 119357821) is 4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid is CSCCCC(=O)N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid?
The InChIKey is ALFHDUQMPKJYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-16-6-2-3-9(12)11-4-5-15-8(7-11)10(13)14/h8H,2-7H2,1H3,(H,13,14).
What are the key properties of 4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid?
4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfanylbutanoyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 119357821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).