methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate

C14H17Br2NO3 — CID 107973836

IUPACmethyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)c1cc(Br)cc(Br)c1)C(=O)OC
InChIInChI=1S/C14H17Br2NO3/c1-4-5-14(2,13(19)20-3)17-12(18)9-6-10(15)8-11(16)7-9/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyRQRVXQWRHPMOFW-UHFFFAOYSA-N
MW407.10 g/mol
LogP3.67
Rot. Bonds5

About methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate

methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate (PubChem CID 107973836) has the molecular formula C14H17Br2NO3 and a molecular weight of 407.10 g/mol. Its IUPAC name is methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate
PubChem CID107973836
Molecular FormulaC14H17Br2NO3
Molecular Weight407.10 g/mol
Exact Mass404.96
IUPAC Namemethyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)c1cc(Br)cc(Br)c1)C(=O)OC
InChIInChI=1S/C14H17Br2NO3/c1-4-5-14(2,13(19)20-3)17-12(18)9-6-10(15)8-11(16)7-9/h6-8H,4-5H2,1-3H3,(H,17,18)
InChIKeyRQRVXQWRHPMOFW-UHFFFAOYSA-N
XLogP3.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.10
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-benzamido-2-methylpentanoate
CID 141268711
methyl 2-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylpentanoate
CID 112822198
methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate
CID 43623906
methyl 2-methyl-2-[(5-methylfuran-3-carbonyl)amino]pentanoate
CID 114822096
methyl 2-methyl-2-(pyridine-4-carbonylamino)pentanoate
CID 43431377
methyl 2-methyl-2-[(2-oxo-1H-pyridine-4-carbonyl)amino]pentanoate
CID 113257157
methyl 2-[(4-chloro-3-methylbenzoyl)amino]-2-methylpentanoate
CID 115694595
methyl 2-(2,3-dihydro-1H-indene-5-carbonylamino)-2-methylpentanoate
CID 43423746
methyl 2-[(2-bromo-4-fluorobenzoyl)amino]-2-methylpentanoate
CID 43423763
methyl 2-(1,3-dihydro-2-benzofuran-5-carbonylamino)-2-methylpentanoate
CID 49159358
methyl 2-[(6-methoxypyridine-3-carbonyl)amino]-2-methylpentanoate
CID 43431490
methyl 2-[(3-bromo-5-methylbenzoyl)amino]-2-methylpropanoate
CID 104852229

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate (CID 107973836) is methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate is CCCC(C)(NC(=O)c1cc(Br)cc(Br)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate?
The InChIKey is RQRVXQWRHPMOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Br2NO3/c1-4-5-14(2,13(19)20-3)17-12(18)9-6-10(15)8-11(16)7-9/h6-8H,4-5H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate?
methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate has a molecular weight of 407.10 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate is sourced from PubChem (CID 107973836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).