(2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

C11H11BrN2O5 — CID 114036704

IUPAC(2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1cccnc1Br)C(=O)O
InChIInChI=1S/C11H11BrN2O5/c1-19-8(15)5-7(11(17)18)14-10(16)6-3-2-4-13-9(6)12/h2-4,7H,5H2,1H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyXPSAQPGRQPKMOX-ZETCQYMHSA-N
MW331.12 g/mol
LogP0.59
Rot. Bonds5

About (2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 114036704) has the molecular formula C11H11BrN2O5 and a molecular weight of 331.12 g/mol. Its IUPAC name is (2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID114036704
Molecular FormulaC11H11BrN2O5
Molecular Weight331.12 g/mol
Exact Mass329.99
IUPAC Name(2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1cccnc1Br)C(=O)O
InChIInChI=1S/C11H11BrN2O5/c1-19-8(15)5-7(11(17)18)14-10(16)6-3-2-4-13-9(6)12/h2-4,7H,5H2,1H3,(H,14,16)(H,17,18)/t7-/m0/s1
InChIKeyXPSAQPGRQPKMOX-ZETCQYMHSA-N
XLogP0.59
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303459
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
CID 104543371
methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate
CID 103752237
methyl 2-[(2-bromopyridine-3-carbonyl)amino]acetate
CID 103752231
2-bromo-N-pentan-3-ylpyridine-3-carboxamide
CID 103751829
(2R)-5-methoxy-2-[(2-methylpyridine-3-carbonyl)amino]-5-oxopentanoic acid
CID 107820710
(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81110663
2-bromo-N-(1-methoxybutan-2-yl)pyridine-3-carboxamide
CID 103755507
2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
2-[(2-chloropyridine-3-carbonyl)amino]butanedioic acid
CID 103602693
2-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]pyridine-3-carboxamide
CID 103945105
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303631

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid (CID 114036704) is (2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)c1cccnc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is XPSAQPGRQPKMOX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11BrN2O5/c1-19-8(15)5-7(11(17)18)14-10(16)6-3-2-4-13-9(6)12/h2-4,7H,5H2,1H3,(H,14,16)(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 331.12 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 114036704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).