3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid

C16H21NO4 — CID 117470596

IUPAC3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid
SMILESCOc1cc(C(CN)C(=O)O)c(OC)c2c1C1CCC2C1
InChIInChI=1S/C16H21NO4/c1-20-12-6-10(11(7-17)16(18)19)15(21-2)14-9-4-3-8(5-9)13(12)14/h6,8-9,11H,3-5,7,17H2,1-2H3,(H,18,19)
InChIKeyGSIGAEMYCOWGIO-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.20
Rot. Bonds5

About 3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid

3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid (PubChem CID 117470596) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid
PubChem CID117470596
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid
SMILESCOc1cc(C(CN)C(=O)O)c(OC)c2c1C1CCC2C1
InChIInChI=1S/C16H21NO4/c1-20-12-6-10(11(7-17)16(18)19)15(21-2)14-9-4-3-8(5-9)13(12)14/h6,8-9,11H,3-5,7,17H2,1-2H3,(H,18,19)
InChIKeyGSIGAEMYCOWGIO-UHFFFAOYSA-N
XLogP2.20
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-2-oxoacetic acid
CID 117442186
4-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)-4-oxobutanoic acid;zinc
CID 67884422
3-amino-2-(2-cyclopropyloxy-5-fluoro-3-methoxyphenyl)propanoic acid
CID 117426162
1-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propan-2-ol
CID 117410596
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)ethanol
CID 117373858
3-amino-2-(3-cyclopentyl-4-methoxyphenyl)propanoic acid
CID 117412953
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
CID 117426058
3-amino-2-(3-ethyl-2,4-dimethoxyphenyl)propanoic acid
CID 117385837
[1-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)cyclopentyl]methanamine
CID 117485715
4-(isocyanatomethyl)-3,6-dimethoxytricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 117401814
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534
2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)acetonitrile
CID 117360041

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid?
The IUPAC name of 3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid (CID 117470596) is 3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid.
What is the SMILES notation for 3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid?
The canonical SMILES for 3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid is COc1cc(C(CN)C(=O)O)c(OC)c2c1C1CCC2C1.
What is the InChIKey of 3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid?
The InChIKey is GSIGAEMYCOWGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-12-6-10(11(7-17)16(18)19)15(21-2)14-9-4-3-8(5-9)13(12)14/h6,8-9,11H,3-5,7,17H2,1-2H3,(H,18,19).
What are the key properties of 3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid?
3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,6-dimethoxy-4-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl)propanoic acid is sourced from PubChem (CID 117470596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).