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

C25H35NO4 — CID 122475799

IUPAC(1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OC(CN)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C25H35NO4/c1-15(2)21-11-19(7-8-23(21)27)12-22-17(5)9-20(10-18(22)6)29-14-25(28)30-24(13-26)16(3)4/h7-11,15-16,24,27H,12-14,26H2,1-6H3
InChIKeyBVGOFBNHCUODDH-UHFFFAOYSA-N
MW413.56 g/mol
LogP4.63
Rot. Bonds9

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

(1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (PubChem CID 122475799) has the molecular formula C25H35NO4 and a molecular weight of 413.56 g/mol. Its IUPAC name is (1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Name(1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
PubChem CID122475799
Molecular FormulaC25H35NO4
Molecular Weight413.56 g/mol
Exact Mass413.26
IUPAC Name(1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
SMILESCc1cc(OCC(=O)OC(CN)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIInChI=1S/C25H35NO4/c1-15(2)21-11-19(7-8-23(21)27)12-22-17(5)9-20(10-18(22)6)29-14-25(28)30-24(13-26)16(3)4/h7-11,15-16,24,27H,12-14,26H2,1-6H3
InChIKeyBVGOFBNHCUODDH-UHFFFAOYSA-N
XLogP4.63
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The IUPAC name of (1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate (CID 122475799) is (1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate.
What is the SMILES notation for (1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The canonical SMILES for (1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is Cc1cc(OCC(=O)OC(CN)C(C)C)cc(C)c1Cc1ccc(O)c(C(C)C)c1.
What is the InChIKey of (1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
The InChIKey is BVGOFBNHCUODDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4/c1-15(2)21-11-19(7-8-23(21)27)12-22-17(5)9-20(10-18(22)6)29-14-25(28)30-24(13-26)16(3)4/h7-11,15-16,24,27H,12-14,26H2,1-6H3.
What are the key properties of (1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate?
(1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate has a molecular weight of 413.56 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-methylbutan-2-yl) 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate is sourced from PubChem (CID 122475799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).