methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate

C12H14BrNO4 — CID 103492371

IUPACmethyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1cccc(O)c1C
InChIInChI=1S/C12H14BrNO4/c1-7-8(4-3-5-10(7)15)11(16)14-6-9(13)12(17)18-2/h3-5,9,15H,6H2,1-2H3,(H,14,16)
InChIKeyVFMCFAJYOHBUDA-UHFFFAOYSA-N
MW316.15 g/mol
LogP1.37
Rot. Bonds4

About methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate

methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate (PubChem CID 103492371) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate
PubChem CID103492371
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Namemethyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate
SMILESCOC(=O)C(Br)CNC(=O)c1cccc(O)c1C
InChIInChI=1S/C12H14BrNO4/c1-7-8(4-3-5-10(7)15)11(16)14-6-9(13)12(17)18-2/h3-5,9,15H,6H2,1-2H3,(H,14,16)
InChIKeyVFMCFAJYOHBUDA-UHFFFAOYSA-N
XLogP1.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-bromo-3-[(2-chloro-3-fluorobenzoyl)amino]propanoate
CID 103492546
methyl 2-bromo-3-[(1-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 103492634
N-(4-amino-2-ethylbutyl)-3-hydroxy-2-methylbenzamide
CID 82830395
N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide
CID 82831055
3-bromo-N-(2-chloro-3-methoxypropyl)-2-methylbenzamide
CID 114298695
5-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82826570
N-(3-bromopropyl)-3-hydroxy-2-methylbenzamide
CID 82830177
methyl 2-hydroxy-3-[(2-hydroxybenzoyl)amino]propanoate
CID 113344182
3-bromo-N-(2-bromopropyl)-2-methylbenzamide
CID 114308590
methyl 2-bromo-3-[(3-methylthiophene-2-carbonyl)amino]propanoate
CID 103492454
methyl 2-bromo-3-[(2-methyl-4-nitrobenzoyl)amino]propanoate
CID 103492410
N-[2-(2-chloroethyl)pentyl]-3-hydroxy-2-methylbenzamide
CID 106117621

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate?
The IUPAC name of methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate (CID 103492371) is methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate is COC(=O)C(Br)CNC(=O)c1cccc(O)c1C.
What is the InChIKey of methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate?
The InChIKey is VFMCFAJYOHBUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7-8(4-3-5-10(7)15)11(16)14-6-9(13)12(17)18-2/h3-5,9,15H,6H2,1-2H3,(H,14,16).
What are the key properties of methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate?
methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate has a molecular weight of 316.15 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate is sourced from PubChem (CID 103492371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).