(1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate

C24H33NO4 — CID 122476117

IUPAC(1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)(C)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C24H33NO4/c1-15(2)20-11-18(7-8-22(20)26)12-21-16(3)9-19(10-17(21)4)28-13-23(27)29-24(5,6)14-25/h7-11,15,26H,12-14,25H2,1-6H3
InChIKeyFFVFQDDSVQDUJZ-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.38
Rot. Bonds8

About (1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate

(1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (PubChem CID 122476117) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is (1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Name(1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
PubChem CID122476117
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name(1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OC(C)(C)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C24H33NO4/c1-15(2)20-11-18(7-8-22(20)26)12-21-16(3)9-19(10-17(21)4)28-13-23(27)29-24(5,6)14-25/h7-11,15,26H,12-14,25H2,1-6H3
InChIKeyFFVFQDDSVQDUJZ-UHFFFAOYSA-N
XLogP4.38
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The IUPAC name of (1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (CID 122476117) is (1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.
What is the SMILES notation for (1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The canonical SMILES for (1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is Cc1cc(OCC(=O)OC(C)(C)CN)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of (1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The InChIKey is FFVFQDDSVQDUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-15(2)20-11-18(7-8-22(20)26)12-21-16(3)9-19(10-17(21)4)28-13-23(27)29-24(5,6)14-25/h7-11,15,26H,12-14,25H2,1-6H3.
What are the key properties of (1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
(1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate has a molecular weight of 399.53 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methylpropan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is sourced from PubChem (CID 122476117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).