2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid

C14H18BrNO5 — CID 81085672

IUPAC2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)c1ccc(OC)c(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO5/c1-20-7-3-4-11(14(18)19)16-13(17)9-5-6-12(21-2)10(15)8-9/h5-6,8,11H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLWFHUNUMVSTHTD-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.07
Rot. Bonds8

About 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid

2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid (PubChem CID 81085672) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
PubChem CID81085672
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)c1ccc(OC)c(Br)c1)C(=O)O
InChIInChI=1S/C14H18BrNO5/c1-20-7-3-4-11(14(18)19)16-13(17)9-5-6-12(21-2)10(15)8-9/h5-6,8,11H,3-4,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyLWFHUNUMVSTHTD-UHFFFAOYSA-N
XLogP2.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114005012
(2S)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-hydroxybutanoic acid
CID 114004862
(2R)-2-[(3-bromo-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 78975418
2-[(3,4-dimethylbenzoyl)amino]-5-methoxypentanoic acid
CID 81077142
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
2-[(4-ethoxy-3-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702980
2-[(3-hydroxy-4-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076917
methyl 2-[(3-bromo-4-methoxybenzoyl)amino]-3-hydroxypropanoate
CID 43407222
2-[(3-bromo-4-methoxybenzoyl)amino]-3-methylbutanoic acid
CID 43241906
(2S)-2-[(3-hydroxy-4-methoxybenzoyl)amino]hexanoic acid
CID 107144546
2-[(4-fluoro-3-methylbenzoyl)amino]-5-methoxypentanoic acid
CID 81076583

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid (CID 81085672) is 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid is COCCCC(NC(=O)c1ccc(OC)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid?
The InChIKey is LWFHUNUMVSTHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-20-7-3-4-11(14(18)19)16-13(17)9-5-6-12(21-2)10(15)8-9/h5-6,8,11H,3-4,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid?
2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid has a molecular weight of 360.20 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxybenzoyl)amino]-5-methoxypentanoic acid is sourced from PubChem (CID 81085672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).