4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid

C12H20N2O4S — CID 78980264

IUPAC4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)C(=O)NCC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-12(2,3)11(18)13-6-9(15)14-4-5-19-7-8(14)10(16)17/h8H,4-7H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyQRSXEWZPURJWJV-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.18
Rot. Bonds3

About 4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid

4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid (PubChem CID 78980264) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid
PubChem CID78980264
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid
SMILESCC(C)(C)C(=O)NCC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H20N2O4S/c1-12(2,3)11(18)13-6-9(15)14-4-5-19-7-8(14)10(16)17/h8H,4-7H2,1-3H3,(H,13,18)(H,16,17)
InChIKeyQRSXEWZPURJWJV-UHFFFAOYSA-N
XLogP0.18
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,2-dimethylpropanoylamino)acetyl]piperidine-2-carboxylic acid
CID 43356114
4-[2-(azetidin-3-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82904022
4-(2,2,2-trifluoroethylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82904463
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-(2-methyl-2-methylsulfonylpropanoyl)thiomorpholine-3-carboxylic acid
CID 82901563
4-[2-(2-methoxyethoxy)acetyl]thiomorpholine-3-carboxylic acid
CID 82900985
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904813
3-[2-[(2-aminoacetyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61159117
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82904716
1-[2-(2,2-dimethylpropanoylamino)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069679

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid (CID 78980264) is 4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid is CC(C)(C)C(=O)NCC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid?
The InChIKey is QRSXEWZPURJWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-12(2,3)11(18)13-6-9(15)14-4-5-19-7-8(14)10(16)17/h8H,4-7H2,1-3H3,(H,13,18)(H,16,17).
What are the key properties of 4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid?
4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid has a molecular weight of 288.37 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78980264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).