4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid

C13H19NO5 — CID 115005610

IUPAC4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
SMILESCOc1cc(OC)c(C(N)CCC(=O)O)cc1OC
InChIInChI=1S/C13H19NO5/c1-17-10-7-12(19-3)11(18-2)6-8(10)9(14)4-5-13(15)16/h6-7,9H,4-5,14H2,1-3H3,(H,15,16)
InChIKeyXLHDBAVYVMWTIQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.58
Rot. Bonds7

About 4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid

4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid (PubChem CID 115005610) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
PubChem CID115005610
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
SMILESCOc1cc(OC)c(C(N)CCC(=O)O)cc1OC
InChIInChI=1S/C13H19NO5/c1-17-10-7-12(19-3)11(18-2)6-8(10)9(14)4-5-13(15)16/h6-7,9H,4-5,14H2,1-3H3,(H,15,16)
InChIKeyXLHDBAVYVMWTIQ-UHFFFAOYSA-N
XLogP1.58
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
CID 117436981
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(4-bromo-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117488968
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(4-tert-butyl-5-hydroxy-2-methoxyphenyl)butanoic acid
CID 117451566
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid (CID 115005610) is 4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid is COc1cc(OC)c(C(N)CCC(=O)O)cc1OC.
What is the InChIKey of 4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid?
The InChIKey is XLHDBAVYVMWTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-17-10-7-12(19-3)11(18-2)6-8(10)9(14)4-5-13(15)16/h6-7,9H,4-5,14H2,1-3H3,(H,15,16).
What are the key properties of 4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid?
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid is sourced from PubChem (CID 115005610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).