methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate

C13H15BrFNO3 — CID 113246333

IUPACmethyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)c(Br)c1)C(C)C
InChIInChI=1S/C13H15BrFNO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-5-10(15)9(14)6-8/h4-7,11H,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyUXWUJWRUMUXKOL-NSHDSACASA-N
MW332.17 g/mol
LogP2.52
Rot. Bonds4

About methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate

methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate (PubChem CID 113246333) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
PubChem CID113246333
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Namemethyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc(F)c(Br)c1)C(C)C
InChIInChI=1S/C13H15BrFNO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-5-10(15)9(14)6-8/h4-7,11H,1-3H3,(H,16,17)/t11-/m0/s1
InChIKeyUXWUJWRUMUXKOL-NSHDSACASA-N
XLogP2.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylpentanoate
CID 103706697
3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methane;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
CID 159968230
3-bromo-4-fluorobenzoic acid;3-bromo-4-fluoro-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]benzamide;hydroxylamine;methyl (2S,3R)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-hydroxybutanoate;hydrochloride
CID 161487993
methyl 2-[(3,5-difluorobenzoyl)amino]-3-methylbutanoate
CID 43406016
methyl 3-[(3-bromo-4-fluorobenzoyl)amino]-2-iodopropanoate
CID 107956905
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
3-bromo-4-fluoro-N-[1-(methylamino)-1-oxopropan-2-yl]benzamide
CID 103706997
methyl 2-[(3-amino-4-methoxybenzoyl)amino]-3-methylbutanoate
CID 43452003
methyl (2S)-2-[(3-amino-4-methylbenzoyl)amino]-3-methylbutanoate
CID 61142860
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
methyl (2S)-2-[(4-fluoro-3-piperidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55942900
3-bromo-4-fluoro-N-[1-(4-fluorophenyl)ethyl]benzamide
CID 103706387

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate (CID 113246333) is methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1ccc(F)c(Br)c1)C(C)C.
What is the InChIKey of methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate?
The InChIKey is UXWUJWRUMUXKOL-NSHDSACASA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-7(2)11(13(18)19-3)16-12(17)8-4-5-10(15)9(14)6-8/h4-7,11H,1-3H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate?
methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate has a molecular weight of 332.17 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-bromo-4-fluorobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 113246333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).