2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C11H20N2O5S — CID 80518809

IUPAC2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCNCCC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H20N2O5S/c1-2-12-4-3-10(14)13-5-6-19(17,18)8-9(13)7-11(15)16/h9,12H,2-8H2,1H3,(H,15,16)
InChIKeyTYDVGRDEMDCZCT-UHFFFAOYSA-N
MW292.36 g/mol
LogP-0.91
Rot. Bonds6

About 2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80518809) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80518809
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCCNCCC(=O)N1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C11H20N2O5S/c1-2-12-4-3-10(14)13-5-6-19(17,18)8-9(13)7-11(15)16/h9,12H,2-8H2,1H3,(H,15,16)
InChIKeyTYDVGRDEMDCZCT-UHFFFAOYSA-N
XLogP-0.91
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,1-dioxo-4-propanoyl-1,4-thiazinan-3-yl)acetic acid
CID 80518672
2-[4-(2-methylsulfanylacetyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518720
2-[4-(3-cyclopentylpropanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519075
2-[1,1-dioxo-4-[2-(prop-2-ynylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80519004
2-[4-[ethyl(methyl)carbamoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518590
2-[1,1-dioxo-4-[2-(2,2,2-trifluoroethylamino)acetyl]-1,4-thiazinan-3-yl]acetic acid
CID 80515100
2-[4-[2-[(2-aminoacetyl)amino]acetyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519003
2-[4-(2-methylcyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518642
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518932
2-[4-(1-aminocyclopropanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518843
2-[4-(1-methylcyclopentanecarbonyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518635
2-[4-(but-2-ynylcarbamoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 113464761

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80518809) is 2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is CCNCCC(=O)N1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is TYDVGRDEMDCZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O5S/c1-2-12-4-3-10(14)13-5-6-19(17,18)8-9(13)7-11(15)16/h9,12H,2-8H2,1H3,(H,15,16).
What are the key properties of 2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 292.36 g/mol, XLogP of -0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(ethylamino)propanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80518809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).