methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate

C13H17BrN2O3 — CID 103232313

IUPACmethyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(Br)cc1C)NC(C)=O
InChIInChI=1S/C13H17BrN2O3/c1-8-6-10(14)4-5-11(8)15-7-12(13(18)19-3)16-9(2)17/h4-6,12,15H,7H2,1-3H3,(H,16,17)
InChIKeyDTKCFJSMJJESGD-UHFFFAOYSA-N
MW329.19 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate

methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate (PubChem CID 103232313) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
PubChem CID103232313
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Namemethyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate
SMILESCOC(=O)C(CNc1ccc(Br)cc1C)NC(C)=O
InChIInChI=1S/C13H17BrN2O3/c1-8-6-10(14)4-5-11(8)15-7-12(13(18)19-3)16-9(2)17/h4-6,12,15H,7H2,1-3H3,(H,16,17)
InChIKeyDTKCFJSMJJESGD-UHFFFAOYSA-N
XLogP1.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-acetamido-3-(5-bromo-4-fluoro-2-methylanilino)propanoate
CID 107592911
3-(4-bromo-2-methylanilino)-2-methylpropanoic acid
CID 43538414
methyl 2-acetamido-3-(3,4-dimethylanilino)propanoate
CID 103234166
2-acetamido-3-(4-methoxy-2-methylanilino)propanoic acid
CID 64582681
methyl 2-acetamido-3-(4-fluoro-2-methoxyanilino)propanoate
CID 103245525
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645
methyl 2-acetamido-3-(2-cyano-3-methylanilino)propanoate
CID 107799403
methyl 2-acetamido-3-(2-chloro-4-cyanoanilino)propanoate
CID 107808913
methyl (2R)-3-(2-amino-5-bromoanilino)-2-methylpropanoate
CID 129386301
2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
CID 64582664
2-(4-bromo-2-methylanilino)-N-propan-2-ylacetamide
CID 28572367
methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate
CID 116860631

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate?
The IUPAC name of methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate (CID 103232313) is methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate.
What is the SMILES notation for methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate?
The canonical SMILES for methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate is COC(=O)C(CNc1ccc(Br)cc1C)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate?
The InChIKey is DTKCFJSMJJESGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8-6-10(14)4-5-11(8)15-7-12(13(18)19-3)16-9(2)17/h4-6,12,15H,7H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate?
methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate has a molecular weight of 329.19 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-(4-bromo-2-methylanilino)propanoate is sourced from PubChem (CID 103232313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).