3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid

C15H22BrNO4 — CID 65058326

IUPAC3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid
SMILESCOc1cc(CN(CCC(=O)O)C(C)(C)C)cc(Br)c1O
InChIInChI=1S/C15H22BrNO4/c1-15(2,3)17(6-5-13(18)19)9-10-7-11(16)14(20)12(8-10)21-4/h7-8,20H,5-6,9H2,1-4H3,(H,18,19)
InChIKeySFECNNVIGZYSKF-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.24
Rot. Bonds6

About 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid

3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid (PubChem CID 65058326) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid
PubChem CID65058326
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Name3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid
SMILESCOc1cc(CN(CCC(=O)O)C(C)(C)C)cc(Br)c1O
InChIInChI=1S/C15H22BrNO4/c1-15(2,3)17(6-5-13(18)19)9-10-7-11(16)14(20)12(8-10)21-4/h7-8,20H,5-6,9H2,1-4H3,(H,18,19)
InChIKeySFECNNVIGZYSKF-UHFFFAOYSA-N
XLogP3.24
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]propanoic acid
CID 43139962
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid
CID 60833669
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 65057140
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetate
CID 7016572
2-bromo-6-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]phenol
CID 82982114
3-[tert-butyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 54925531
2-bromo-6-methoxy-4-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 115671303
2-bromo-4-[[2-(dimethylamino)ethyl-propylamino]methyl]-6-methoxyphenol
CID 82978596
2-bromo-4-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-6-methoxyphenol
CID 28651774
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 82957351
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851086

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid (CID 65058326) is 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid is COc1cc(CN(CCC(=O)O)C(C)(C)C)cc(Br)c1O.
What is the InChIKey of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid?
The InChIKey is SFECNNVIGZYSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-15(2,3)17(6-5-13(18)19)9-10-7-11(16)14(20)12(8-10)21-4/h7-8,20H,5-6,9H2,1-4H3,(H,18,19).
What are the key properties of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid?
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid has a molecular weight of 360.25 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-tert-butylamino]propanoic acid is sourced from PubChem (CID 65058326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).