2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid

C20H33NO3 — CID 139033814

IUPAC2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)O
InChIInChI=1S/C20H33NO3/c1-12(2)16(18(23)24)21-11-13-9-14(19(3,4)5)10-15(17(13)22)20(6,7)8/h9-10,12,16,21-22H,11H2,1-8H3,(H,23,24)
InChIKeyZPSSMEOKOCYYSD-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.19
Rot. Bonds5

About 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid

2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 139033814) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
PubChem CID139033814
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid
SMILESCC(C)C(NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)O
InChIInChI=1S/C20H33NO3/c1-12(2)16(18(23)24)21-11-13-9-14(19(3,4)5)10-15(17(13)22)20(6,7)8/h9-10,12,16,21-22H,11H2,1-8H3,(H,23,24)
InChIKeyZPSSMEOKOCYYSD-UHFFFAOYSA-N
XLogP4.19
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid (CID 139033814) is 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid is CC(C)C(NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C(=O)O.
What is the InChIKey of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is ZPSSMEOKOCYYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO3/c1-12(2)16(18(23)24)21-11-13-9-14(19(3,4)5)10-15(17(13)22)20(6,7)8/h9-10,12,16,21-22H,11H2,1-8H3,(H,23,24).
What are the key properties of 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid?
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 335.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 139033814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).