methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate

C15H20BrNO4 — CID 20624200

IUPACmethyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
SMILESCOCCC(NC(=O)c1cc(C)c(Br)c(C)c1)C(=O)OC
InChIInChI=1S/C15H20BrNO4/c1-9-7-11(8-10(2)13(9)16)14(18)17-12(5-6-20-3)15(19)21-4/h7-8,12H,5-6H2,1-4H3,(H,17,18)
InChIKeyTZVFEWFNKWMAFN-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.37
Rot. Bonds6

About methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate

methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate (PubChem CID 20624200) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
PubChem CID20624200
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Namemethyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
SMILESCOCCC(NC(=O)c1cc(C)c(Br)c(C)c1)C(=O)OC
InChIInChI=1S/C15H20BrNO4/c1-9-7-11(8-10(2)13(9)16)14(18)17-12(5-6-20-3)15(19)21-4/h7-8,12H,5-6H2,1-4H3,(H,17,18)
InChIKeyTZVFEWFNKWMAFN-UHFFFAOYSA-N
XLogP2.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate
CID 59948534
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 20624198
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
CID 59948655
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]pentanoate
CID 20624112
methyl 2-[(4-bromo-3-methylbenzoyl)amino]pentanoate
CID 20624229
methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-hydroxypropanoate
CID 20624102
methyl (2R)-2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-methylsulfanylpropanoate
CID 59949684
dimethyl 2-[(4-amino-3-methylbenzoyl)amino]hexanedioate
CID 10591918
2-amino-N-(4-bromo-3,5-dimethylphenyl)-4-methoxybutanamide
CID 107574238
methyl 2-[(4-amino-3,5-dimethylbenzoyl)amino]-3-phenylpropanoate
CID 20624106
3,5-dibromo-N-(4-methoxybutan-2-yl)benzamide
CID 103908423

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate?
The IUPAC name of methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate (CID 20624200) is methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate.
What is the SMILES notation for methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate?
The canonical SMILES for methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate is COCCC(NC(=O)c1cc(C)c(Br)c(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate?
The InChIKey is TZVFEWFNKWMAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-9-7-11(8-10(2)13(9)16)14(18)17-12(5-6-20-3)15(19)21-4/h7-8,12H,5-6H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate?
methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate has a molecular weight of 358.23 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-3,5-dimethylbenzoyl)amino]-4-methoxybutanoate is sourced from PubChem (CID 20624200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).