3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid

C9H16N2O5S — CID 102883221

IUPAC3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid
SMILESCC1CS(=O)(=O)CCN1C(=O)C(N)CC(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6-5-17(15,16)3-2-11(6)9(14)7(10)4-8(12)13/h6-7H,2-5,10H2,1H3,(H,12,13)
InChIKeyVAIPLLCUDYBRHG-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.57
Rot. Bonds3

About 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid

3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid (PubChem CID 102883221) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid
PubChem CID102883221
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid
SMILESCC1CS(=O)(=O)CCN1C(=O)C(N)CC(=O)O
InChIInChI=1S/C9H16N2O5S/c1-6-5-17(15,16)3-2-11(6)9(14)7(10)4-8(12)13/h6-7H,2-5,10H2,1H3,(H,12,13)
InChIKeyVAIPLLCUDYBRHG-UHFFFAOYSA-N
XLogP-1.57
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)hexan-1-one
CID 103831799
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 102883213
(2S)-2-amino-3,3-dimethyl-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 113266999
4,4-dimethyl-3-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
CID 102885368
(2S)-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]butanedioic acid
CID 102885035
(2S)-2-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-2-phenylethanone
CID 102883338
4-amino-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]-4-oxobutanoic acid
CID 102885118
2-methyl-3-(methylamino)-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 103811877
2-[4-[(2S)-2-aminopropanoyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518932
2-[4-(2-amino-4-methoxybutanoyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80518736
4-amino-1-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)butan-1-one
CID 103797329
(2S)-4-methyl-2-[(3-methyl-1,1-dioxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
CID 102885060

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid (CID 102883221) is 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid is CC1CS(=O)(=O)CCN1C(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid?
The InChIKey is VAIPLLCUDYBRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-6-5-17(15,16)3-2-11(6)9(14)7(10)4-8(12)13/h6-7H,2-5,10H2,1H3,(H,12,13).
What are the key properties of 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid?
3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid has a molecular weight of 264.30 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-4-oxobutanoic acid is sourced from PubChem (CID 102883221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).