4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid

C11H20N2O3S — CID 82906431

IUPAC4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESCCC(C)CNC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-3-8(2)6-12-11(16)13-4-5-17-7-9(13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyZABGGDLIOABOOV-UHFFFAOYSA-N
MW260.36 g/mol
LogP1.24
Rot. Bonds4

About 4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid

4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82906431) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
PubChem CID82906431
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
SMILESCCC(C)CNC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-3-8(2)6-12-11(16)13-4-5-17-7-9(13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15)
InChIKeyZABGGDLIOABOOV-UHFFFAOYSA-N
XLogP1.24
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-propan-2-yloxyethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 104763755
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904463
4-(pent-3-ynylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 116644822
4-[(1-methylcyclopentyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906238
4-(but-3-yn-2-ylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 114418393
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
4-[(2-propylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114111525
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-[(2-methylthiolan-2-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82906360
4-[(2,2-dimethylcyclopropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82905297
4-[(4-methoxyphenyl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82901955

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid (CID 82906431) is 4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid is CCC(C)CNC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is ZABGGDLIOABOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-3-8(2)6-12-11(16)13-4-5-17-7-9(13)10(14)15/h8-9H,3-7H2,1-2H3,(H,12,16)(H,14,15).
What are the key properties of 4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid?
4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 260.36 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82906431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).