2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid

C16H24N2O4 — CID 154371473

IUPAC2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid
SMILESCCCCCCC(N)(C(=O)O)C(=O)c1cc(CN)ccc1O
InChIInChI=1S/C16H24N2O4/c1-2-3-4-5-8-16(18,15(21)22)14(20)12-9-11(10-17)6-7-13(12)19/h6-7,9,19H,2-5,8,10,17-18H2,1H3,(H,21,22)
InChIKeyHGIWHZAAJUBHNT-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.79
Rot. Bonds9

About 2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid

2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid (PubChem CID 154371473) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is 2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid.

Molecular Properties

Compound Name2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid
PubChem CID154371473
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid
SMILESCCCCCCC(N)(C(=O)O)C(=O)c1cc(CN)ccc1O
InChIInChI=1S/C16H24N2O4/c1-2-3-4-5-8-16(18,15(21)22)14(20)12-9-11(10-17)6-7-13(12)19/h6-7,9,19H,2-5,8,10,17-18H2,1H3,(H,21,22)
InChIKeyHGIWHZAAJUBHNT-UHFFFAOYSA-N
XLogP1.79
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
2-amino-2-(2-hydroxybenzoyl)butanoic acid
CID 66780972
2-amino-2-octyl-3-sulfonylpentanedioic acid
CID 22061878
2-amino-2-octadecylicosanoic acid
CID 18935913
2-amino-2-(4-aminobutyl)-3-oxooctadecanoic acid
CID 22044528
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
2-amino-2-(4-aminobutyl)icosanoic acid;dihydrochloride
CID 20978392
2,5-dihydroxybenzamide;octane
CID 68597102
2-amino-2-(3-aminopropyl)-3-oxotetradecanoic acid
CID 174507484

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid?
The IUPAC name of 2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid (CID 154371473) is 2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid.
What is the SMILES notation for 2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid?
The canonical SMILES for 2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid is CCCCCCC(N)(C(=O)O)C(=O)c1cc(CN)ccc1O.
What is the InChIKey of 2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid?
The InChIKey is HGIWHZAAJUBHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-2-3-4-5-8-16(18,15(21)22)14(20)12-9-11(10-17)6-7-13(12)19/h6-7,9,19H,2-5,8,10,17-18H2,1H3,(H,21,22).
What are the key properties of 2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid?
2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[5-(aminomethyl)-2-hydroxybenzoyl]octanoic acid is sourced from PubChem (CID 154371473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).