(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid

C13H14BrNO5 — CID 81110663

IUPAC(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1cc(C)ccc1Br)C(=O)O
InChIInChI=1S/C13H14BrNO5/c1-7-3-4-9(14)8(5-7)12(17)15-10(13(18)19)6-11(16)20-2/h3-5,10H,6H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyJCQJOXHOFPNWGI-JTQLQIEISA-N
MW344.16 g/mol
LogP1.50
Rot. Bonds5

About (2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid

(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 81110663) has the molecular formula C13H14BrNO5 and a molecular weight of 344.16 g/mol. Its IUPAC name is (2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid
PubChem CID81110663
Molecular FormulaC13H14BrNO5
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1cc(C)ccc1Br)C(=O)O
InChIInChI=1S/C13H14BrNO5/c1-7-3-4-9(14)8(5-7)12(17)15-10(13(18)19)6-11(16)20-2/h3-5,10H,6H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyJCQJOXHOFPNWGI-JTQLQIEISA-N
XLogP1.50
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716
2-[(2-bromo-5-methylbenzoyl)amino]pentanedioic acid
CID 81110365
(2R)-2-[(2,5-dimethylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820629
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
(2S)-2-[(2,4-dihydroxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303631
(2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 114036704
2-[(2-fluoro-5-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 82780387
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-bromo-5-methylbenzamide
CID 81117216
3-[(2-bromo-5-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144195
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971
methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
CID 80979700
2-[(2,5-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076484

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of (2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid (CID 81110663) is (2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C[C@H](NC(=O)c1cc(C)ccc1Br)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is JCQJOXHOFPNWGI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14BrNO5/c1-7-3-4-9(14)8(5-7)12(17)15-10(13(18)19)6-11(16)20-2/h3-5,10H,6H2,1-2H3,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid?
(2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 344.16 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromo-5-methylbenzoyl)amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 81110663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).