2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid

C13H24N2O3S — CID 66445368

IUPAC2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)CCCNC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H24N2O3S/c1-10(2)4-3-5-14-13(18)15-6-7-19-9-11(15)8-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyGHTPOBSVKIPKOO-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.02
Rot. Bonds6

About 2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid

2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445368) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445368
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)CCCNC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H24N2O3S/c1-10(2)4-3-5-14-13(18)15-6-7-19-9-11(15)8-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyGHTPOBSVKIPKOO-UHFFFAOYSA-N
XLogP2.02
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(cyclopropylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445327
2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444010
2-[4-(3,3,3-trifluoropropylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443812
2-[4-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444189
2-[4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66420191
2-[4-[(2-methyl-2-methylsulfonylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79558482
2-[4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445143
2-[4-[cyclopropyl(2-methylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443197
2-[4-(2-thiophen-2-ylethylcarbamoyl)thiomorpholin-3-yl]acetic acid
CID 66443935
(4R)-3-(4-methylpentylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63003765
2-[4-[(2-methylcyclohexyl)methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443005
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid (CID 66445368) is 2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid is CC(C)CCCNC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is GHTPOBSVKIPKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10(2)4-3-5-14-13(18)15-6-7-19-9-11(15)8-12(16)17/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 288.41 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpentylcarbamoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).