2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid

C16H22BrN3O6S — CID 135313435

IUPAC2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O)C(=O)O
InChIInChI=1S/C16H22BrN3O6S/c1-16(2,3)13(15(23)24)19-14(22)11-12(21)9(17)8-10(18-11)20-6-4-5-7-27(20,25)26/h8,13,21H,4-7H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyAIWWPKVKEGYGID-UHFFFAOYSA-N
MW464.34 g/mol
LogP1.71
Rot. Bonds4

About 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid

2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 135313435) has the molecular formula C16H22BrN3O6S and a molecular weight of 464.34 g/mol. Its IUPAC name is 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid
PubChem CID135313435
Molecular FormulaC16H22BrN3O6S
Molecular Weight464.34 g/mol
Exact Mass463.04
IUPAC Name2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(NC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O)C(=O)O
InChIInChI=1S/C16H22BrN3O6S/c1-16(2,3)13(15(23)24)19-14(22)11-12(21)9(17)8-10(18-11)20-6-4-5-7-27(20,25)26/h8,13,21H,4-7H2,1-3H3,(H,19,22)(H,23,24)
InChIKeyAIWWPKVKEGYGID-UHFFFAOYSA-N
XLogP1.71
TPSA136.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxy-N-[2-oxo-2-(3-phenylanilino)ethyl]pyridine-2-carboxamide
CID 11180474
3-hydroxypyridine-2-carboxylic acid;bis(methyl 4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate);methyl 6-bromo-3-hydroxypyridine-2-carboxylate;methyl 6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carboxylate;methyl 3-hydroxypyridine-2-carboxylate;thiazinane 1,1-dioxide
CID 159150665
4-bromo-6-(1,1-dihydroxythiazinan-2-yl)-N-[(3-fluorophenyl)methyl]-3-hydroxypyridine-2-carboxamide
CID 67333375
2-[(4-bromo-3-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 114103388
2-(1,1-dioxothiazinan-2-yl)-5-hydroxy-N-(iodomethyl)-1-methyl-6-oxopyrimidine-4-carboxamide
CID 142924320
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 66126250
5-(1,1-dioxothiazinan-2-yl)benzene-1,3-dicarboxylic acid
CID 116814423
(2R)-2-[(5-bromopyridine-3-carbonyl)amino]-3,3-dimethylbutanoic acid
CID 113353006
2-[(3-amino-4-bromobenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107812985
(2S)-2-[(5-bromo-2-hydroxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 107729323
3,3-dimethyl-2-(pyrrolidine-1-carbonylamino)butanoic acid
CID 61187859
(2S)-2-(azepane-1-carbonylamino)-3,3-dimethylbutanoic acid
CID 61188548

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid (CID 135313435) is 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)C(NC(=O)c1nc(N2CCCCS2(=O)=O)cc(Br)c1O)C(=O)O.
What is the InChIKey of 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
The InChIKey is AIWWPKVKEGYGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O6S/c1-16(2,3)13(15(23)24)19-14(22)11-12(21)9(17)8-10(18-11)20-6-4-5-7-27(20,25)26/h8,13,21H,4-7H2,1-3H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid?
2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 464.34 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-6-(1,1-dioxothiazinan-2-yl)-3-hydroxypyridine-2-carbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 135313435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).