[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

C28H29NO5 — CID 70552937

IUPAC[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)C(N)C(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29NO5/c1-17-6-10-19(11-7-17)26(31)33-22-15-14-21(24(30)25(29)28(3,4)5)16-23(22)34-27(32)20-12-8-18(2)9-13-20/h6-16,25H,29H2,1-5H3
InChIKeyIIERIDMWXOEVJI-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.30
Rot. Bonds6

About [4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate

[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (PubChem CID 70552937) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is [4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
PubChem CID70552937
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Name[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C(=O)C(N)C(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H29NO5/c1-17-6-10-19(11-7-17)26(31)33-22-15-14-21(24(30)25(29)28(3,4)5)16-23(22)34-27(32)20-12-8-18(2)9-13-20/h6-16,25H,29H2,1-5H3
InChIKeyIIERIDMWXOEVJI-UHFFFAOYSA-N
XLogP5.30
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate
CID 70553359
[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 70554470
[4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate
CID 70554372
[4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate
CID 70553751
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
[2-(4-methylbenzoyl)oxy-4-[2-(propan-2-ylamino)acetyl]phenyl] 4-methylbenzoate
CID 13080773
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate
CID 70553940
[4-[2-[(tert-butylamino)methyl]-1-hydroxybutyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582582
[2-(4-ethoxybenzoyl)oxy-4-methylphenyl] 4-ethoxybenzoate
CID 89316191
[4-(2-chloro-1-hydroxyethyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 12800316
[3-methoxy-4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 118547379

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate (CID 70552937) is [4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C(=O)C(N)C(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
The InChIKey is IIERIDMWXOEVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-17-6-10-19(11-7-17)26(31)33-22-15-14-21(24(30)25(29)28(3,4)5)16-23(22)34-27(32)20-12-8-18(2)9-13-20/h6-16,25H,29H2,1-5H3.
What are the key properties of [4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate?
[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate has a molecular weight of 459.54 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 70552937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).