methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate

C14H18BrNO3 — CID 80979700

IUPACmethyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(C)ccc1Br)C(C)C
InChIInChI=1S/C14H18BrNO3/c1-8(2)12(14(18)19-4)16-13(17)10-7-9(3)5-6-11(10)15/h5-8,12H,1-4H3,(H,16,17)
InChIKeyRDZMTJICNODYLM-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.68
Rot. Bonds4

About methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate

methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate (PubChem CID 80979700) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
PubChem CID80979700
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(C)ccc1Br)C(C)C
InChIInChI=1S/C14H18BrNO3/c1-8(2)12(14(18)19-4)16-13(17)10-7-9(3)5-6-11(10)15/h5-8,12H,1-4H3,(H,16,17)
InChIKeyRDZMTJICNODYLM-UHFFFAOYSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate
CID 114370220
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
CID 81109488
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 43404116
methyl 2-[(2-hydroxy-5-methylbenzoyl)amino]-3-methylbutanoate
CID 43386291
N-[(2S)-1-amino-1-oxopropan-2-yl]-2-bromo-5-methylbenzamide
CID 171385167
N-(1-amino-1-oxopropan-2-yl)-2-bromo-5-methylbenzamide
CID 80980301
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971
N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111788
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55344069
(2R)-2-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 79010669
2-bromo-N-[1-(2-bromophenyl)ethyl]-5-methylbenzamide
CID 81110213

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate (CID 80979700) is methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(C)ccc1Br)C(C)C.
What is the InChIKey of methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate?
The InChIKey is RDZMTJICNODYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-8(2)12(14(18)19-4)16-13(17)10-7-9(3)5-6-11(10)15/h5-8,12H,1-4H3,(H,16,17).
What are the key properties of methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate?
methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate has a molecular weight of 328.21 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 80979700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).