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

C9H16N2O6S — CID 80520223

IUPAC2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CC1CS(=O)(=O)CCN1)NC(CO)C(=O)O
InChIInChI=1S/C9H16N2O6S/c12-4-7(9(14)15)11-8(13)3-6-5-18(16,17)2-1-10-6/h6-7,10,12H,1-5H2,(H,11,13)(H,14,15)
InChIKeyCVCQJRSWMJSSHQ-UHFFFAOYSA-N
MW280.30 g/mol
LogP-2.68
Rot. Bonds5

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

2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 80520223) has the molecular formula C9H16N2O6S and a molecular weight of 280.30 g/mol. Its IUPAC name is 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
PubChem CID80520223
Molecular FormulaC9H16N2O6S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
SMILESO=C(CC1CS(=O)(=O)CCN1)NC(CO)C(=O)O
InChIInChI=1S/C9H16N2O6S/c12-4-7(9(14)15)11-8(13)3-6-5-18(16,17)2-1-10-6/h6-7,10,12H,1-5H2,(H,11,13)(H,14,15)
InChIKeyCVCQJRSWMJSSHQ-UHFFFAOYSA-N
XLogP-2.68
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 5-2.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]pentanoic acid
CID 107565203
(2S)-5-amino-2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-5-oxopentanoic acid
CID 80517993
N-butan-2-yl-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520375
2-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]-3-hydroxypropanoic acid
CID 21179606
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
2-[(3R)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 95970256
(2R)-3-hydroxy-2-[(2-morpholin-3-ylacetyl)amino]propanoic acid
CID 80751146
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-N,N-dimethylpropanamide
CID 80519954
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-[(2S)-2-hydroxypropyl]acetamide
CID 107221082
3-[[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]methyl]pentanoic acid
CID 81072350
3-hydroxy-2-[(2-piperidin-4-ylacetyl)amino]propanoic acid
CID 61157563

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid (CID 80520223) is 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid is O=C(CC1CS(=O)(=O)CCN1)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is CVCQJRSWMJSSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O6S/c12-4-7(9(14)15)11-8(13)3-6-5-18(16,17)2-1-10-6/h6-7,10,12H,1-5H2,(H,11,13)(H,14,15).
What are the key properties of 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid?
2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 280.30 g/mol, XLogP of -2.68, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1-dioxo-1,4-thiazinan-3-yl)acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 80520223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).