methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate

C14H18BrNO3 — CID 20624229

IUPACmethyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
SMILESCCCC(NC(=O)c1ccc(Br)c(C)c1)C(=O)OC
InChIInChI=1S/C14H18BrNO3/c1-4-5-12(14(18)19-3)16-13(17)10-6-7-11(15)9(2)8-10/h6-8,12H,4-5H2,1-3H3,(H,16,17)
InChIKeyANTZSAGSOYGJKR-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.83
Rot. Bonds5

About methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate

methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate (PubChem CID 20624229) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
PubChem CID20624229
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
SMILESCCCC(NC(=O)c1ccc(Br)c(C)c1)C(=O)OC
InChIInChI=1S/C14H18BrNO3/c1-4-5-12(14(18)19-3)16-13(17)10-6-7-11(15)9(2)8-10/h6-8,12H,4-5H2,1-3H3,(H,16,17)
InChIKeyANTZSAGSOYGJKR-UHFFFAOYSA-N
XLogP2.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate 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-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
CID 20624112
N-(1-amino-1-sulfanylidenebutan-2-yl)-4-bromo-3-methylbenzamide
CID 113396718
methyl (2S)-2-[(4-amino-3-methoxybenzoyl)amino]pentanoate
CID 59948374
methyl 2-[(3-bromo-4-methylbenzoyl)amino]-3-hydroxypropanoate
CID 81472391
dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
CID 10591918
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 20624200
4-bromo-N-ethoxy-3-methylbenzamide
CID 115769561
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
methyl (2S)-2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate
CID 59949316
methyl 2-[(4-bromonaphthalene-1-carbonyl)amino]pentanoate
CID 20624248
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methoxypropanoate
CID 59949158
methyl (2S)-2-[(3,4-dimethylbenzoyl)amino]-4-methylpentanoate
CID 798267

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate?
The IUPAC name of methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate (CID 20624229) is methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate.
What is the SMILES notation for methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate?
The canonical SMILES for methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate is CCCC(NC(=O)c1ccc(Br)c(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate?
The InChIKey is ANTZSAGSOYGJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-4-5-12(14(18)19-3)16-13(17)10-6-7-11(15)9(2)8-10/h6-8,12H,4-5H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate?
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate has a molecular weight of 328.21 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate is sourced from PubChem (CID 20624229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).