3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid

C12H22N2O5S — CID 81072350

IUPAC3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)CC1CS(=O)(=O)CCN1)CC(=O)O
InChIInChI=1S/C12H22N2O5S/c1-2-9(5-12(16)17)7-14-11(15)6-10-8-20(18,19)4-3-13-10/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyIWKODYFWVSCBFK-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.62
Rot. Bonds7

About 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid

3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid (PubChem CID 81072350) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid.

Molecular Properties

Compound Name3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid
PubChem CID81072350
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid
SMILESCCC(CNC(=O)CC1CS(=O)(=O)CCN1)CC(=O)O
InChIInChI=1S/C12H22N2O5S/c1-2-9(5-12(16)17)7-14-11(15)6-10-8-20(18,19)4-3-13-10/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17)
InChIKeyIWKODYFWVSCBFK-UHFFFAOYSA-N
XLogP-0.62
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid with MolForge

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Related Compounds

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[(2S)-2-hydroxypropyl]acetamide
CID 107221082
N-(2,2-dimethoxyethyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520002
N-butan-2-yl-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520375
N-(2,3-dihydroxypropyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520759
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-ethylpentan-2-yl)acetamide
CID 80520807
(2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid
CID 107565203
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-octylacetamide
CID 115568056
N-(2,2-dimethylbutyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 103461661
methyl 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]acetate
CID 80520066
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 80520223
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 80520764

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid?
The IUPAC name of 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid (CID 81072350) is 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid.
What is the SMILES notation for 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid?
The canonical SMILES for 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid is CCC(CNC(=O)CC1CS(=O)(=O)CCN1)CC(=O)O.
What is the InChIKey of 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid?
The InChIKey is IWKODYFWVSCBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-2-9(5-12(16)17)7-14-11(15)6-10-8-20(18,19)4-3-13-10/h9-10,13H,2-8H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid?
3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid has a molecular weight of 306.38 g/mol, XLogP of -0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid is sourced from PubChem (CID 81072350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).