2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid

C13H19NO5 — CID 87760629

IUPAC2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid
SMILESCC(Cc1ccc(O)c(O)c1O)CC(CN)C(=O)O
InChIInChI=1S/C13H19NO5/c1-7(5-9(6-14)13(18)19)4-8-2-3-10(15)12(17)11(8)16/h2-3,7,9,15-17H,4-6,14H2,1H3,(H,18,19)
InChIKeyZKCUAXQIVHSLFA-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.03
Rot. Bonds6

About 2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid

2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid (PubChem CID 87760629) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid
PubChem CID87760629
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid
SMILESCC(Cc1ccc(O)c(O)c1O)CC(CN)C(=O)O
InChIInChI=1S/C13H19NO5/c1-7(5-9(6-14)13(18)19)4-8-2-3-10(15)12(17)11(8)16/h2-3,7,9,15-17H,4-6,14H2,1H3,(H,18,19)
InChIKeyZKCUAXQIVHSLFA-UHFFFAOYSA-N
XLogP1.03
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.03
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'}

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Related Compounds

2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
CID 87760157
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69270720
2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
CID 69266992
2-(aminomethyl)-4-(2-hydroxyphenyl)pentanoic acid
CID 69269941
2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid
CID 69268100
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
CID 69269511
2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 87760829
2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
CID 22326284
2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
CID 87759762
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)-5-methoxy-4-methylpentanoic acid;hydrochloride
CID 122163311

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid (CID 87760629) is 2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid is CC(Cc1ccc(O)c(O)c1O)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid?
The InChIKey is ZKCUAXQIVHSLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-7(5-9(6-14)13(18)19)4-8-2-3-10(15)12(17)11(8)16/h2-3,7,9,15-17H,4-6,14H2,1H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid?
2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid has a molecular weight of 269.30 g/mol, XLogP of 1.03, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid is sourced from PubChem (CID 87760629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).