methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate

C12H14BrNO3 — CID 81109488

IUPACmethyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cc(C)ccc1Br
InChIInChI=1S/C12H14BrNO3/c1-7-4-5-10(13)9(6-7)11(15)14-8(2)12(16)17-3/h4-6,8H,1-3H3,(H,14,15)
InChIKeyZIXXDGGEEVWDCQ-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.05
Rot. Bonds3

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

methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate (PubChem CID 81109488) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
PubChem CID81109488
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Namemethyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cc(C)ccc1Br
InChIInChI=1S/C12H14BrNO3/c1-7-4-5-10(13)9(6-7)11(15)14-8(2)12(16)17-3/h4-6,8H,1-3H3,(H,14,15)
InChIKeyZIXXDGGEEVWDCQ-UHFFFAOYSA-N
XLogP2.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
CID 80979700
methyl (2S)-2-[(2-bromo-5-iodobenzoyl)amino]propanoate
CID 103994280
2-bromo-N-(1-methoxy-3-methylbutan-2-yl)-5-methylbenzamide
CID 81002971
methyl (2S)-2-[(2,4-dibromobenzoyl)amino]propanoate
CID 103882309
methyl 2-bromo-5-methylbenzoate
CID 15110996
ethyl 2-[(2,5-dibromobenzoyl)amino]propanoate
CID 114372027
N-(1-amino-3-methylbutan-2-yl)-2-bromo-5-methylbenzamide
CID 81111788
methyl (2S)-2-[(2-bromo-4-fluorobenzoyl)amino]propanoate
CID 61141421
2-bromo-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-5-methylbenzamide
CID 81110423
(2S)-4-amino-2-[(2-bromo-5-methylbenzoyl)amino]-4-oxobutanoic acid
CID 81109716

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate (CID 81109488) is methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate is COC(=O)C(C)NC(=O)c1cc(C)ccc1Br.
What is the InChIKey of methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate?
The InChIKey is ZIXXDGGEEVWDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-7-4-5-10(13)9(6-7)11(15)14-8(2)12(16)17-3/h4-6,8H,1-3H3,(H,14,15).
What are the key properties of methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate?
methyl 2-[(2-bromo-5-methylbenzoyl)amino]propanoate has a molecular weight of 300.15 g/mol, XLogP of 2.05, 3 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]propanoate is sourced from PubChem (CID 81109488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).