(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid

C14H18BrNO4 — CID 78975418

IUPAC(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
SMILESCOc1ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-8(2)6-11(14(18)19)16-13(17)9-4-5-12(20-3)10(15)7-9/h4-5,7-8,11H,6H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyZCVGUIJDESIJAP-LLVKDONJSA-N
MW344.21 g/mol
LogP2.69
Rot. Bonds6

About (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid

(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid (PubChem CID 78975418) has the molecular formula C14H18BrNO4 and a molecular weight of 344.21 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
PubChem CID78975418
Molecular FormulaC14H18BrNO4
Molecular Weight344.21 g/mol
Exact Mass343.04
IUPAC Name(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
SMILESCOc1ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO4/c1-8(2)6-11(14(18)19)16-13(17)9-4-5-12(20-3)10(15)7-9/h4-5,7-8,11H,6H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyZCVGUIJDESIJAP-LLVKDONJSA-N
XLogP2.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid with MolForge

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Related Compounds

3-bromo-4-methoxy-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]benzamide
CID 60776178
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114005012
(2S)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004862
2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085672
(2S)-2-[(3-bromo-4-chlorobenzoyl)amino]-4-methylpentanoic acid
CID 114025710
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
(2R)-2-[(3,4-diethoxybenzoyl)amino]-4-methylpentanoic acid
CID 119364336
2-[3-(3-bromo-4-methoxyphenyl)propanoylamino]-4-methylpentanoic acid
CID 119188562
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
(2R)-2-[[3-(dimethylsulfamoyl)-4-methoxybenzoyl]amino]-4-methylpentanoic acid
CID 119364324
4-methyl-2-[(3,4,5-trimethoxybenzoyl)amino]pentanoic acid
CID 16772294
2-[[4-[(3,4-dimethoxybenzoyl)amino]-3-methylbenzoyl]amino]-4-methylpentanoic acid
CID 23798884

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid (CID 78975418) is (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid is COc1ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc1Br.
What is the InChIKey of (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid?
The InChIKey is ZCVGUIJDESIJAP-LLVKDONJSA-N. The full InChI is InChI=1S/C14H18BrNO4/c1-8(2)6-11(14(18)19)16-13(17)9-4-5-12(20-3)10(15)7-9/h4-5,7-8,11H,6H2,1-3H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid?
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid has a molecular weight of 344.21 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 78975418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).