4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid

C12H21N3O4S — CID 82905204

IUPAC4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCCCCN(CC(N)=O)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-2-3-4-14(7-10(13)16)12(19)15-5-6-20-8-9(15)11(17)18/h9H,2-8H2,1H3,(H2,13,16)(H,17,18)
InChIKeyBRRASAFQGONVFL-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.20
Rot. Bonds6

About 4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid

4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905204) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid
PubChem CID82905204
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid
SMILESCCCCN(CC(N)=O)C(=O)N1CCSCC1C(=O)O
InChIInChI=1S/C12H21N3O4S/c1-2-3-4-14(7-10(13)16)12(19)15-5-6-20-8-9(15)11(17)18/h9H,2-8H2,1H3,(H2,13,16)(H,17,18)
InChIKeyBRRASAFQGONVFL-UHFFFAOYSA-N
XLogP0.20
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-amino-2-oxoethyl)-butylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 55003449
4-[2-methoxyethyl(3-methoxypropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902111
2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444126
4-[ethyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904060
4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
4-[3-hydroxypropyl(propan-2-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904966
4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 114237830
4-[ethyl(thiophen-2-ylmethyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904884
4-[methyl(thiolan-3-yl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904711
4-(3-aminobutanoyl)thiomorpholine-3-carboxylic acid
CID 82904428
4-[(2R)-2-aminopentanoyl]thiomorpholine-3-carboxylic acid
CID 107570416
4-[2,2-dimethylpropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82904813

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid (CID 82905204) is 4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid is CCCCN(CC(N)=O)C(=O)N1CCSCC1C(=O)O.
What is the InChIKey of 4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid?
The InChIKey is BRRASAFQGONVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-2-3-4-14(7-10(13)16)12(19)15-5-6-20-8-9(15)11(17)18/h9H,2-8H2,1H3,(H2,13,16)(H,17,18).
What are the key properties of 4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid?
4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).