4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid

C13H16BrNO3 — CID 103499045

IUPAC4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(Br)c(NC(=O)C(C)C(C)C(=O)O)c1
InChIInChI=1S/C13H16BrNO3/c1-7-4-5-10(14)11(6-7)15-12(16)8(2)9(3)13(17)18/h4-6,8-9H,1-3H3,(H,15,16)(H,17,18)
InChIKeyGHZIEHNSHHWOGU-UHFFFAOYSA-N
MW314.18 g/mol
LogP3.05
Rot. Bonds4

About 4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid

4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid (PubChem CID 103499045) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
PubChem CID103499045
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
SMILESCc1ccc(Br)c(NC(=O)C(C)C(C)C(=O)O)c1
InChIInChI=1S/C13H16BrNO3/c1-7-4-5-10(14)11(6-7)15-12(16)8(2)9(3)13(17)18/h4-6,8-9H,1-3H3,(H,15,16)(H,17,18)
InChIKeyGHZIEHNSHHWOGU-UHFFFAOYSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-N-(2-bromo-5-methylphenyl)propanamide
CID 82757390
3-amino-N-(2-bromo-5-methylphenyl)-2-methyl-3-phenylpropanamide
CID 82747385
(2S,3R)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966496
1-(2-bromo-5-methylphenyl)-3-propan-2-ylurea
CID 82706454
N-(2-bromo-5-methylphenyl)-2-cyanopropanamide
CID 82757747
N-(2-bromo-5-methylphenyl)-2-methylpentanamide
CID 82706265
2-(2-bromo-5-methylanilino)propanoic acid
CID 82761158
N-(2-bromo-5-methylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309991
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]butanoic acid
CID 82766171
(2S)-2-[(2-bromo-5-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82767019
(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840754
1-(2-bromo-5-methylphenyl)-3-phenylurea
CID 82707314

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid (CID 103499045) is 4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid is Cc1ccc(Br)c(NC(=O)C(C)C(C)C(=O)O)c1.
What is the InChIKey of 4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
The InChIKey is GHZIEHNSHHWOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-7-4-5-10(14)11(6-7)15-12(16)8(2)9(3)13(17)18/h4-6,8-9H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid?
4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid has a molecular weight of 314.18 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methylanilino)-2,3-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 103499045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).