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

C8H14N2O5S — CID 61203101

IUPAC3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H14N2O5S/c11-7(12)1-2-9-8(13)10-3-5-16(14,15)6-4-10/h1-6H2,(H,9,13)(H,11,12)
InChIKeyXZYRUSPBWLXVEX-UHFFFAOYSA-N
MW250.28 g/mol
LogP-1.10
Rot. Bonds3

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

3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid (PubChem CID 61203101) has the molecular formula C8H14N2O5S and a molecular weight of 250.28 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
PubChem CID61203101
Molecular FormulaC8H14N2O5S
Molecular Weight250.28 g/mol
Exact Mass250.06
IUPAC Name3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C8H14N2O5S/c11-7(12)1-2-9-8(13)10-3-5-16(14,15)6-4-10/h1-6H2,(H,9,13)(H,11,12)
InChIKeyXZYRUSPBWLXVEX-UHFFFAOYSA-N
XLogP-1.10
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-6-oxohexanoic acid
CID 43581886
3-[(4-ethylpiperazine-1-carbonyl)amino]propanoic acid
CID 61190436
3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61193497
3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropanoic acid
CID 62230712
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
CID 61202728
3-[(7-methyl-1,4-thiazepane-4-carbonyl)amino]propanoic acid
CID 122018365
3-[[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 122018174
3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid
CID 122018412
3-[[4-(4-hydroxybenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122019335
3-[(3,3,5,5-tetramethylpiperidine-1-carbonyl)amino]propanoic acid
CID 122017870
3-[(3-oxopiperazine-1-carbonyl)amino]propanoic acid
CID 61182862
N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 113221674

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid (CID 61203101) is 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid?
The InChIKey is XZYRUSPBWLXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O5S/c11-7(12)1-2-9-8(13)10-3-5-16(14,15)6-4-10/h1-6H2,(H,9,13)(H,11,12).
What are the key properties of 3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid?
3-[(1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid has a molecular weight of 250.28 g/mol, XLogP of -1.10, 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]propanoic acid is sourced from PubChem (CID 61203101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).