5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid

C14H20N2O4 — CID 115432252

IUPAC5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
SMILESCCC(CC)(CN)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-3-14(4-2,8-15)13(20)16-9-5-6-11(17)10(7-9)12(18)19/h5-7,17H,3-4,8,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVTJMGXCDAZVRAL-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.79
Rot. Bonds6

About 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid

5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 115432252) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
PubChem CID115432252
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
SMILESCCC(CC)(CN)C(=O)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C14H20N2O4/c1-3-14(4-2,8-15)13(20)16-9-5-6-11(17)10(7-9)12(18)19/h5-7,17H,3-4,8,15H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyVTJMGXCDAZVRAL-UHFFFAOYSA-N
XLogP1.79
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
CID 115432532
4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
CID 115432438
2-(aminomethyl)-N-(3-bromo-4-methylphenyl)-2-ethylbutanamide
CID 113308965
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
CID 115432269
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]benzamide
CID 115432410
2-(aminomethyl)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 115431722
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
CID 115432260
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
CID 16777039
2-(aminomethyl)-2-ethyl-N-[3-(hydroxymethyl)phenyl]butanamide
CID 115431812
2-(aminomethyl)-2-ethyl-N-(1H-indol-5-yl)butanamide
CID 115432352
4-(2,2-dimethylbutanoylamino)-2-hydroxybenzoic acid
CID 55102860

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid (CID 115432252) is 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid is CCC(CC)(CN)C(=O)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is VTJMGXCDAZVRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-14(4-2,8-15)13(20)16-9-5-6-11(17)10(7-9)12(18)19/h5-7,17H,3-4,8,15H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid?
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 1.79, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 115432252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).