2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid

C16H25NO6 — CID 87759622

IUPAC2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
SMILESCCC(CCCc1c(O)c(O)cc(O)c1O)CC(CN)C(=O)O
InChIInChI=1S/C16H25NO6/c1-2-9(6-10(8-17)16(22)23)4-3-5-11-14(20)12(18)7-13(19)15(11)21/h7,9-10,18-21H,2-6,8,17H2,1H3,(H,22,23)
InChIKeyJXAYQTQHLMFSNY-UHFFFAOYSA-N
MW327.38 g/mol
LogP1.91
Rot. Bonds9

About 2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid

2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid (PubChem CID 87759622) has the molecular formula C16H25NO6 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
PubChem CID87759622
Molecular FormulaC16H25NO6
Molecular Weight327.38 g/mol
Exact Mass327.17
IUPAC Name2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
SMILESCCC(CCCc1c(O)c(O)cc(O)c1O)CC(CN)C(=O)O
InChIInChI=1S/C16H25NO6/c1-2-9(6-10(8-17)16(22)23)4-3-5-11-14(20)12(18)7-13(19)15(11)21/h7,9-10,18-21H,2-6,8,17H2,1H3,(H,22,23)
InChIKeyJXAYQTQHLMFSNY-UHFFFAOYSA-N
XLogP1.91
TPSA144.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.38
LogP ≤ 51.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
CID 69268670
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
CID 69269231
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
CID 69268808
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-4-[(2,4,6-trifluorophenyl)methyl]hexanoic acid
CID 69267954
2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
CID 87760157
2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
CID 69269632
2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid
CID 69270674
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid?
The IUPAC name of 2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid (CID 87759622) is 2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid is CCC(CCCc1c(O)c(O)cc(O)c1O)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid?
The InChIKey is JXAYQTQHLMFSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO6/c1-2-9(6-10(8-17)16(22)23)4-3-5-11-14(20)12(18)7-13(19)15(11)21/h7,9-10,18-21H,2-6,8,17H2,1H3,(H,22,23).
What are the key properties of 2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid?
2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid has a molecular weight of 327.38 g/mol, XLogP of 1.91, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid is sourced from PubChem (CID 87759622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).