2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid

C15H23NO5 — CID 87760157

IUPAC2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
SMILESCC(CCCc1c(O)ccc(O)c1O)CC(CN)C(=O)O
InChIInChI=1S/C15H23NO5/c1-9(7-10(8-16)15(20)21)3-2-4-11-12(17)5-6-13(18)14(11)19/h5-6,9-10,17-19H,2-4,7-8,16H2,1H3,(H,20,21)
InChIKeyNFSZNXWVUQJXDQ-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.81
Rot. Bonds8

About 2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid

2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid (PubChem CID 87760157) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
PubChem CID87760157
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
SMILESCC(CCCc1c(O)ccc(O)c1O)CC(CN)C(=O)O
InChIInChI=1S/C15H23NO5/c1-9(7-10(8-16)15(20)21)3-2-4-11-12(17)5-6-13(18)14(11)19/h5-6,9-10,17-19H,2-4,7-8,16H2,1H3,(H,20,21)
InChIKeyNFSZNXWVUQJXDQ-UHFFFAOYSA-N
XLogP1.81
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
CID 69266992
2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid
CID 87760629
2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
CID 69268091
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
CID 69269511
2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
CID 87759622
2-(aminomethyl)-4-methyl-7-[2,3,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87759970
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005
2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 87759979
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
CID 69269613
2-(aminomethyl)-4-(2-hydroxyphenyl)pentanoic acid
CID 69269941
2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 87760829

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid (CID 87760157) is 2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid is CC(CCCc1c(O)ccc(O)c1O)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid?
The InChIKey is NFSZNXWVUQJXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-9(7-10(8-16)15(20)21)3-2-4-11-12(17)5-6-13(18)14(11)19/h5-6,9-10,17-19H,2-4,7-8,16H2,1H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid?
2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid has a molecular weight of 297.35 g/mol, XLogP of 1.81, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid is sourced from PubChem (CID 87760157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).