4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid

C9H16N2O3S — CID 82904428

IUPAC4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
SMILESCC(N)CC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-6(10)4-8(12)11-2-3-15-5-7(11)9(13)14/h6-7H,2-5,10H2,1H3,(H,13,14)
InChIKeySAKCPGKTRVXHLZ-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.25
Rot. Bonds3

About 4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid

4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid (PubChem CID 82904428) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
PubChem CID82904428
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
SMILESCC(N)CC(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C9H16N2O3S/c1-6(10)4-8(12)11-2-3-15-5-7(11)9(13)14/h6-7H,2-5,10H2,1H3,(H,13,14)
InChIKeySAKCPGKTRVXHLZ-UHFFFAOYSA-N
XLogP-0.25
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-aminobutanoyl)piperidine-2-carboxylic acid
CID 61156814
4-(4-ethoxy-4-oxobutanoyl)thiomorpholine-3-carboxylic acid
CID 82900928
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
3-amino-1-(3-ethylsulfonylthiomorpholin-4-yl)butan-1-one
CID 66377754
4-[(2R)-2-aminopentanoyl]thiomorpholine-3-carboxylic acid
CID 107570416
4-[2-(2-methoxyethoxy)acetyl]thiomorpholine-3-carboxylic acid
CID 82900985
4-[2-(azetidin-3-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82904022
4-[2-(1-methoxycyclobutyl)acetyl]thiomorpholine-3-carboxylic acid
CID 103555772
4-[2-(2,2-dimethylpropanoylamino)acetyl]thiomorpholine-3-carboxylic acid
CID 78980264
4-(2-methylbutylcarbamoyl)thiomorpholine-3-carboxylic acid
CID 82906431
4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]thiomorpholine-3-carboxylic acid
CID 82900693
4-(1-aminocyclobutanecarbonyl)thiomorpholine-3-carboxylic acid
CID 82904599

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid (CID 82904428) is 4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid is CC(N)CC(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid?
The InChIKey is SAKCPGKTRVXHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-6(10)4-8(12)11-2-3-15-5-7(11)9(13)14/h6-7H,2-5,10H2,1H3,(H,13,14).
What are the key properties of 4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid?
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82904428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).