ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate

C13H17BrN2O5 — CID 97352165

IUPACethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate
SMILESCCOC(=O)C[C@](C)(O)CNC(=O)c1c[nH]c(=O)c(Br)c1
InChIInChI=1S/C13H17BrN2O5/c1-3-21-10(17)5-13(2,20)7-16-11(18)8-4-9(14)12(19)15-6-8/h4,6,20H,3,5,7H2,1-2H3,(H,15,19)(H,16,18)/t13-/m0/s1
InChIKeyXHFSHIYLXJTGAK-ZDUSSCGKSA-N
MW361.19 g/mol
LogP0.57
Rot. Bonds6

About ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate

ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate (PubChem CID 97352165) has the molecular formula C13H17BrN2O5 and a molecular weight of 361.19 g/mol. Its IUPAC name is ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate
PubChem CID97352165
Molecular FormulaC13H17BrN2O5
Molecular Weight361.19 g/mol
Exact Mass360.03
IUPAC Nameethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate
SMILESCCOC(=O)C[C@](C)(O)CNC(=O)c1c[nH]c(=O)c(Br)c1
InChIInChI=1S/C13H17BrN2O5/c1-3-21-10(17)5-13(2,20)7-16-11(18)8-4-9(14)12(19)15-6-8/h4,6,20H,3,5,7H2,1-2H3,(H,15,19)(H,16,18)/t13-/m0/s1
InChIKeyXHFSHIYLXJTGAK-ZDUSSCGKSA-N
XLogP0.57
TPSA108.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-[2-(ethylamino)ethyl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 119508914
5-bromo-N-[(2R)-2-(ethylamino)propyl]-6-oxo-1H-pyridine-3-carboxamide
CID 120654785
2-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 119187408
ethyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-3-oxo-2-(propylamino)propanoate
CID 70374018
3,5-dibromo-N-(2-hydroxy-2-methylbutyl)benzamide
CID 103908910
3-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-methylbenzamide
CID 103720300
tert-butyl 3-(5-bromo-6-oxo-1H-pyridin-3-yl)-2-(methylamino)-3-oxopropanoate
CID 70374026
3-hydroxy-3-methyl-4-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid
CID 114039659
3-bromo-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzamide
CID 103713122
N-[2-(aminomethyl)cyclopentyl]-5-bromo-6-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 119604671
3-amino-4-bromo-N-(2-hydroxy-2-methylpentyl)benzamide
CID 106289346
4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001744

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate?
The IUPAC name of ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate (CID 97352165) is ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate.
What is the SMILES notation for ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate?
The canonical SMILES for ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate is CCOC(=O)C[C@](C)(O)CNC(=O)c1c[nH]c(=O)c(Br)c1.
What is the InChIKey of ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate?
The InChIKey is XHFSHIYLXJTGAK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17BrN2O5/c1-3-21-10(17)5-13(2,20)7-16-11(18)8-4-9(14)12(19)15-6-8/h4,6,20H,3,5,7H2,1-2H3,(H,15,19)(H,16,18)/t13-/m0/s1.
What are the key properties of ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate?
ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate has a molecular weight of 361.19 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4-[(5-bromo-6-oxo-1H-pyridine-3-carbonyl)amino]-3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 97352165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).