4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid

C12H22N2O4S — CID 82904966

IUPAC4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)N(CCCO)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-9(2)13(4-3-6-15)12(18)14-5-7-19-8-10(14)11(16)17/h9-10,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyLFVHBFQXCDUUBY-UHFFFAOYSA-N
MW290.38 g/mol
LogP0.70
Rot. Bonds5

About 4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid

4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82904966) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is 4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82904966
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)N(CCCO)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H22N2O4S/c1-9(2)13(4-3-6-15)12(18)14-5-7-19-8-10(14)11(16)17/h9-10,15H,3-8H2,1-2H3,(H,16,17)
InChIKeyLFVHBFQXCDUUBY-UHFFFAOYSA-N
XLogP0.70
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
(4R)-3-[2-hydroxyethyl(propan-2-yl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54995462
4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
4-[methyl(2-propan-2-yloxyethyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906661
4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114237830
1-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782227
4-[2-methoxyethyl(3-methoxypropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902111
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904813
4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905204
4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904711
3-[butan-2-yl(butyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 55004481

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid (CID 82904966) is 4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid is CC(C)N(CCCO)C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is LFVHBFQXCDUUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-9(2)13(4-3-6-15)12(18)14-5-7-19-8-10(14)11(16)17/h9-10,15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid?
4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 290.38 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).