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

C14H18BrNO4 — CID 43404116

IUPACmethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(OC)ccc1Br)C(C)C
InChIInChI=1S/C14H18BrNO4/c1-8(2)12(14(18)20-4)16-13(17)10-7-9(19-3)5-6-11(10)15/h5-8,12H,1-4H3,(H,16,17)
InChIKeyUQMMKCGQLGNFKT-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.39
Rot. Bonds5

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

methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 43404116) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID43404116
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Namemethyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)c1cc(OC)ccc1Br)C(C)C
InChIInChI=1S/C14H18BrNO4/c1-8(2)12(14(18)20-4)16-13(17)10-7-9(19-3)5-6-11(10)15/h5-8,12H,1-4H3,(H,16,17)
InChIKeyUQMMKCGQLGNFKT-UHFFFAOYSA-N
XLogP2.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2-amino-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 60954752
methyl 2-[(2,5-dibromobenzoyl)amino]-3-methylbutanoate
CID 114370220
methyl 2-[(2-bromo-5-methylbenzoyl)amino]-3-methylbutanoate
CID 80979700
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methoxypropanoate
CID 75448580
N-(4-amino-4-oxobutan-2-yl)-2-bromo-5-methoxybenzamide
CID 115649764
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-5-methoxybenzamide
CID 8752261
2-bromo-N-(5-chloropentan-2-yl)-5-methoxybenzamide
CID 114305731
(2S)-2-[(2,5-dimethoxybenzoyl)amino]-3-methylbutanoic acid
CID 61137607
2-bromo-5-methoxy-N-[(1S)-1-thiophen-2-ylethyl]benzamide
CID 27754373
methyl 2-[(2-bromo-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-methylbutanoate
CID 55344069
N-(3-amino-2-methylpropyl)-2-bromo-5-methoxybenzamide
CID 119996618
methyl 2-[(2-amino-5-methoxybenzoyl)amino]propanoate
CID 54959759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate (CID 43404116) is methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate is COC(=O)C(NC(=O)c1cc(OC)ccc1Br)C(C)C.
What is the InChIKey of methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is UQMMKCGQLGNFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-8(2)12(14(18)20-4)16-13(17)10-7-9(19-3)5-6-11(10)15/h5-8,12H,1-4H3,(H,16,17).
What are the key properties of methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate?
methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 344.21 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-5-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 43404116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).