3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid

C9H16N2O5S — CID 61202728

IUPAC3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O5S/c1-7(6-8(12)13)10-9(14)11-2-4-17(15,16)5-3-11/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
InChIKeyFWKSRCIRBQAWCX-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.71
Rot. Bonds3

About 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid

3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid (PubChem CID 61202728) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
PubChem CID61202728
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C9H16N2O5S/c1-7(6-8(12)13)10-9(14)11-2-4-17(15,16)5-3-11/h7H,2-6H2,1H3,(H,10,14)(H,12,13)
InChIKeyFWKSRCIRBQAWCX-UHFFFAOYSA-N
XLogP-0.71
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(thiomorpholine-4-carbonylamino)butanoic acid
CID 61200427
3-[(4-acetyl-1,4-diazepane-1-carbonyl)amino]butanoic acid
CID 55003133
3-[(4-hydroxypiperidine-1-carbonyl)amino]butanoic acid
CID 61191657
3-(1,4-thiazepane-4-carbonylamino)butanoic acid
CID 61423085
3-[[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
CID 62969872
3-[(4-ethoxypiperidine-1-carbonyl)amino]butanoic acid
CID 61216878
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
CID 61203101
3-[(3-aminopyrrolidine-1-carbonyl)amino]butanoic acid
CID 62067755
3-[[4-(2-hydroxyethoxy)piperidine-1-carbonyl]amino]butanoic acid
CID 82691194
3-[(3,4-dimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 63605097
3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid
CID 62230712
3-[(2,2-dimethylmorpholine-4-carbonyl)amino]butanoic acid
CID 61202209

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid (CID 61202728) is 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid is CC(CC(=O)O)NC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid?
The InChIKey is FWKSRCIRBQAWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-7(6-8(12)13)10-9(14)11-2-4-17(15,16)5-3-11/h7H,2-6H2,1H3,(H,10,14)(H,12,13).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid?
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 61202728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).