4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid

C14H19NO6 — CID 117478821

IUPAC4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1cc(OC)c(OC)c(C(N)CCC(=O)O)c1
InChIInChI=1S/C14H19NO6/c1-19-11-7-8(14(18)21-3)6-9(13(11)20-2)10(15)4-5-12(16)17/h6-7,10H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyFARQSBJJYHHFAB-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.36
Rot. Bonds7

About 4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid

4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid (PubChem CID 117478821) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid
PubChem CID117478821
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid
SMILESCOC(=O)c1cc(OC)c(OC)c(C(N)CCC(=O)O)c1
InChIInChI=1S/C14H19NO6/c1-19-11-7-8(14(18)21-3)6-9(13(11)20-2)10(15)4-5-12(16)17/h6-7,10H,4-5,15H2,1-3H3,(H,16,17)
InChIKeyFARQSBJJYHHFAB-UHFFFAOYSA-N
XLogP1.36
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-(2,3-dimethoxy-5-methoxycarbonylphenyl)acetic acid
CID 117426052
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
4-amino-4-(5-hydroxy-4-methoxy-2,3-dimethylphenyl)butanoic acid
CID 117385778
4-amino-4-(2,4-dimethoxy-3-methylsulfanylphenyl)butanoic acid
CID 117459732
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-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-(3-ethoxy-5-hydroxy-4-methoxyphenyl)butanoic acid
CID 117426318
4-amino-4-(3-chloro-2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 117460388

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid (CID 117478821) is 4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid is COC(=O)c1cc(OC)c(OC)c(C(N)CCC(=O)O)c1.
What is the InChIKey of 4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid?
The InChIKey is FARQSBJJYHHFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-19-11-7-8(14(18)21-3)6-9(13(11)20-2)10(15)4-5-12(16)17/h6-7,10H,4-5,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid?
4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2,3-dimethoxy-5-methoxycarbonylphenyl)butanoic acid is sourced from PubChem (CID 117478821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).