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

C13H16BrNO3 — CID 114023739

IUPAC4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
SMILESCc1cccc(C(=O)NCCC(C)C(=O)O)c1Br
InChIInChI=1S/C13H16BrNO3/c1-8-4-3-5-10(11(8)14)12(16)15-7-6-9(2)13(17)18/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOYPOKRCDEUEFRX-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.60
Rot. Bonds5

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

4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid (PubChem CID 114023739) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
PubChem CID114023739
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid
SMILESCc1cccc(C(=O)NCCC(C)C(=O)O)c1Br
InChIInChI=1S/C13H16BrNO3/c1-8-4-3-5-10(11(8)14)12(16)15-7-6-9(2)13(17)18/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyOYPOKRCDEUEFRX-UHFFFAOYSA-N
XLogP2.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-3-methyl-N-[2-(3-methylbutoxy)ethyl]benzamide
CID 103853593
2-methyl-5-[(2-methylbenzoyl)amino]pentanoic acid
CID 104681725
2-[(2-bromo-3-methylbenzoyl)amino]acetic acid
CID 106703070
4-[(2-iodobenzoyl)amino]-2-methylbutanoic acid
CID 80538349
4-[(2-chloro-3-fluorobenzoyl)amino]-2-methylbutanoic acid
CID 81453598
2-bromo-3-methyl-N-(2-methylsulfanylpropyl)benzamide
CID 103855530
2-bromo-3-methyl-N-[2-(propylamino)ethyl]benzamide
CID 107983088
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-bromo-3-methylbenzamide
CID 114023824
2-bromo-N-(3-chloro-2-methylpropyl)-3-methylbenzamide
CID 107983962
4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80538483
2-bromo-3-methyl-N-[2-(N-methylanilino)ethyl]benzamide
CID 103852994

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid (CID 114023739) is 4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid is Cc1cccc(C(=O)NCCC(C)C(=O)O)c1Br.
What is the InChIKey of 4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is OYPOKRCDEUEFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8-4-3-5-10(11(8)14)12(16)15-7-6-9(2)13(17)18/h3-5,9H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid?
4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-3-methylbenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 114023739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).