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

C15H20BrNO3 — CID 103852803

IUPACmethyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C15H20BrNO3/c1-9(2)8-12(15(19)20-4)17-14(18)11-7-5-6-10(3)13(11)16/h5-7,9,12H,8H2,1-4H3,(H,17,18)
InChIKeyKAYWXPVAAFLUJH-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.08
Rot. Bonds5

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

methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate (PubChem CID 103852803) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
PubChem CID103852803
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Namemethyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)c1cccc(C)c1Br
InChIInChI=1S/C15H20BrNO3/c1-9(2)8-12(15(19)20-4)17-14(18)11-7-5-6-10(3)13(11)16/h5-7,9,12H,8H2,1-4H3,(H,17,18)
InChIKeyKAYWXPVAAFLUJH-UHFFFAOYSA-N
XLogP3.08
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-bromopyridine-3-carbonyl)amino]-4-methylpentanoate
CID 103752237
methyl (2S)-2-[(2-iodobenzoyl)amino]-4-methylpentanoate
CID 1224241
methyl (2S)-4-methyl-2-[(2-methyl-3-nitrobenzoyl)amino]pentanoate
CID 7299498
2-bromo-N-(1,1-dimethoxypropan-2-yl)-3-methylbenzamide
CID 107982303
methyl (2R)-2-[(3-bromobenzoyl)amino]-4-methylpentanoate
CID 40570434
methyl (2S)-2-[(2-amino-5-methylbenzoyl)amino]-4-methylpentanoate
CID 103954859
(2R)-2-[(2-bromo-3-methylbenzoyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107981575
methyl (2S)-2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 59948585
methyl 2-[(3-aminobenzoyl)amino]-4-methylpentanoate
CID 20624047
2-bromo-N-(4-chloropentan-2-yl)-3-methylbenzamide
CID 107984018
methyl 2-[(4-fluoro-2-methylbenzoyl)amino]-4-methylpentanoate
CID 115745150
methyl 4-methyl-2-[(3-methylpyridine-2-carbonyl)amino]pentanoate
CID 62338800

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate (CID 103852803) is methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)c1cccc(C)c1Br.
What is the InChIKey of methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate?
The InChIKey is KAYWXPVAAFLUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-9(2)8-12(15(19)20-4)17-14(18)11-7-5-6-10(3)13(11)16/h5-7,9,12H,8H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate?
methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate has a molecular weight of 342.23 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-3-methylbenzoyl)amino]-4-methylpentanoate is sourced from PubChem (CID 103852803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).