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

C11H20N2O5S — CID 114227172

IUPAC3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
SMILESCCOC(CNC(=O)N1CCS(=O)CC1)CC(=O)O
InChIInChI=1S/C11H20N2O5S/c1-2-18-9(7-10(14)15)8-12-11(16)13-3-5-19(17)6-4-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyYYMDDVUIVFGBSQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.36
Rot. Bonds6

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

3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid (PubChem CID 114227172) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
PubChem CID114227172
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid
SMILESCCOC(CNC(=O)N1CCS(=O)CC1)CC(=O)O
InChIInChI=1S/C11H20N2O5S/c1-2-18-9(7-10(14)15)8-12-11(16)13-3-5-19(17)6-4-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15)
InChIKeyYYMDDVUIVFGBSQ-UHFFFAOYSA-N
XLogP-0.36
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-3-methoxybutanoic acid
CID 106836750
3-methoxy-4-[(4-propan-2-ylazepane-1-carbonyl)amino]butanoic acid
CID 103159491
4-[(2-tert-butylsulfanylacetyl)amino]-3-ethoxybutanoic acid
CID 114226857
4-(8-azaspiro[4.5]decane-8-carbonylamino)-3-methoxybutanoic acid
CID 103159355
3-methoxy-4-[[4-(2-methylpropyl)piperazine-1-carbonyl]amino]butanoic acid
CID 103159285
4-[(4-cyclopropylpiperazine-1-carbonyl)amino]-3-methoxybutanoic acid
CID 103158808
4-(2-aminopentanoylamino)-3-ethoxybutanoic acid
CID 114227038
4-[[cyclopropyl(propyl)carbamoyl]amino]-3-ethoxybutanoic acid
CID 114227148
3-ethoxy-4-[4-(methylamino)butanoylamino]butanoic acid
CID 114227057
2-hydroxy-2-methyl-3-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]propanoic acid
CID 66174891
4-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-3-ethoxybutanoic acid
CID 114227219
3-methoxy-4-[(3-methoxy-4-methylpiperidine-1-carbonyl)amino]butanoic acid
CID 103160151

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid?
The IUPAC name of 3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid (CID 114227172) is 3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid is CCOC(CNC(=O)N1CCS(=O)CC1)CC(=O)O.
What is the InChIKey of 3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid?
The InChIKey is YYMDDVUIVFGBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-2-18-9(7-10(14)15)8-12-11(16)13-3-5-19(17)6-4-13/h9H,2-8H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid?
3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid has a molecular weight of 292.36 g/mol, XLogP of -0.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]butanoic acid is sourced from PubChem (CID 114227172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).