3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid

C15H22BrNO4 — CID 60840517

IUPAC3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCOc1cc(CN(CCC(=O)O)C(C)C)c(OC)cc1Br
InChIInChI=1S/C15H22BrNO4/c1-10(2)17(6-5-15(18)19)9-11-7-14(21-4)12(16)8-13(11)20-3/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyUNSQPVBOJGGVCM-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.15
Rot. Bonds8

About 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid

3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 60840517) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
PubChem CID60840517
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
SMILESCOc1cc(CN(CCC(=O)O)C(C)C)c(OC)cc1Br
InChIInChI=1S/C15H22BrNO4/c1-10(2)17(6-5-15(18)19)9-11-7-14(21-4)12(16)8-13(11)20-3/h7-8,10H,5-6,9H2,1-4H3,(H,18,19)
InChIKeyUNSQPVBOJGGVCM-UHFFFAOYSA-N
XLogP3.15
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic 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

3-[(5-fluoro-2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60838993
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate
CID 62013666
3-[(4,5-dibromothiophen-2-yl)methyl-propan-2-ylamino]propanoic acid
CID 102844982
3-[(2-ethylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057399
4-[(3-hydroxy-4-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 65058862
3-(3-bromo-4-methoxyphenyl)butanoic acid
CID 82049975
3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
CID 2902334
3-[(2,4-difluorophenyl)methyl-propan-2-ylamino]propanoic acid
CID 55045952
3-[(2-fluoro-5-methylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 114055340
2-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 60696343
4-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]butanoic acid
CID 104792716

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid (CID 60840517) is 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid is COc1cc(CN(CCC(=O)O)C(C)C)c(OC)cc1Br.
What is the InChIKey of 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is UNSQPVBOJGGVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-10(2)17(6-5-15(18)19)9-11-7-14(21-4)12(16)8-13(11)20-3/h7-8,10H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid?
3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 360.25 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60840517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).