[4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate

C30H33NO7 — CID 70554372

IUPAC[4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C(=O)C(N)C(C)(C)C)cc2OC(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33NO7/c1-30(2,3)29(31)28(34)21-10-15-24(37-26(32)16-19-6-11-22(35-4)12-7-19)25(18-21)38-27(33)17-20-8-13-23(36-5)14-9-20/h6-15,18,29H,16-17,31H2,1-5H3
InChIKeyXJACVTQGTHZJNF-UHFFFAOYSA-N
MW519.59 g/mol
LogP4.56
Rot. Bonds10

About [4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate

[4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate (PubChem CID 70554372) has the molecular formula C30H33NO7 and a molecular weight of 519.59 g/mol. Its IUPAC name is [4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate.

Molecular Properties

Compound Name[4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate
PubChem CID70554372
Molecular FormulaC30H33NO7
Molecular Weight519.59 g/mol
Exact Mass519.23
IUPAC Name[4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)Oc2ccc(C(=O)C(N)C(C)(C)C)cc2OC(=O)Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C30H33NO7/c1-30(2,3)29(31)28(34)21-10-15-24(37-26(32)16-19-6-11-22(35-4)12-7-19)25(18-21)38-27(33)17-20-8-13-23(36-5)14-9-20/h6-15,18,29H,16-17,31H2,1-5H3
InChIKeyXJACVTQGTHZJNF-UHFFFAOYSA-N
XLogP4.56
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate
CID 70553751
[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70552937
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-methoxyphenyl)acetate
CID 17373666
(4-methoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 914131
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
(3,5-dimethoxyphenyl) 2-(4-methoxyphenyl)acetate
CID 8753262
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate
CID 70553359
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968901
(4-methoxyphenyl)methyl 2-(4-tert-butylphenyl)acetate
CID 20537091
2-amino-1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 103397216

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate?
The IUPAC name of [4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate (CID 70554372) is [4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate.
What is the SMILES notation for [4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate?
The canonical SMILES for [4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate is COc1ccc(CC(=O)Oc2ccc(C(=O)C(N)C(C)(C)C)cc2OC(=O)Cc2ccc(OC)cc2)cc1.
What is the InChIKey of [4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate?
The InChIKey is XJACVTQGTHZJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO7/c1-30(2,3)29(31)28(34)21-10-15-24(37-26(32)16-19-6-11-22(35-4)12-7-19)25(18-21)38-27(33)17-20-8-13-23(36-5)14-9-20/h6-15,18,29H,16-17,31H2,1-5H3.
What are the key properties of [4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate?
[4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate has a molecular weight of 519.59 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate is sourced from PubChem (CID 70554372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).