2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid

C13H16BrNO3S — CID 113460475

IUPAC2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(C)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-8-5-9(7-10(14)6-8)12(16)15-11(13(17)18)3-4-19-2/h5-7,11H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLYPJESNEXRPITA-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.69
Rot. Bonds6

About 2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 113460475) has the molecular formula C13H16BrNO3S and a molecular weight of 346.25 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID113460475
Molecular FormulaC13H16BrNO3S
Molecular Weight346.25 g/mol
Exact Mass345.00
IUPAC Name2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1cc(C)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrNO3S/c1-8-5-9(7-10(14)6-8)12(16)15-11(13(17)18)3-4-19-2/h5-7,11H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLYPJESNEXRPITA-UHFFFAOYSA-N
XLogP2.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-chloro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 81323206
2-[(5-bromopyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 3136476
(2R)-2-[(3-bromo-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 113460489
(2R)-2-[(5-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906391
(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906141
(2S)-2-[(2-methyl-6-oxo-1H-pyridine-4-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 126424544
(2R)-2-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909263
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
(2R)-2-[(5-bromo-2-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 93302632
3-bromo-5-methyl-N-pentan-3-ylbenzamide
CID 104851702
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909174

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 113460475) is 2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1cc(C)cc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LYPJESNEXRPITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3S/c1-8-5-9(7-10(14)6-8)12(16)15-11(13(17)18)3-4-19-2/h5-7,11H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 346.25 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 113460475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).