[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate

C23H27NO5 — CID 70553359

IUPAC[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate
SMILESCC(=O)OCc1cc(C(=O)C(N)C(C)(C)C)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27NO5/c1-14-6-8-16(9-7-14)22(27)29-19-11-10-17(12-18(19)13-28-15(2)25)20(26)21(24)23(3,4)5/h6-12,21H,13,24H2,1-5H3
InChIKeyAGQZQQLUFZLPBE-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.83
Rot. Bonds6

About [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate

[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate (PubChem CID 70553359) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate
PubChem CID70553359
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate
SMILESCC(=O)OCc1cc(C(=O)C(N)C(C)(C)C)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27NO5/c1-14-6-8-16(9-7-14)22(27)29-19-11-10-17(12-18(19)13-28-15(2)25)20(26)21(24)23(3,4)5/h6-12,21H,13,24H2,1-5H3
InChIKeyAGQZQQLUFZLPBE-UHFFFAOYSA-N
XLogP3.83
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.83
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] 2-methylbenzoate
CID 70553940
[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70552937
[4-(2-amino-3,3-dimethyl-1-methylsulfonyloxybutyl)-2-[(4-methylbenzoyl)oxymethyl]phenyl] 3-methylbenzoate
CID 88754474
[4-(2-amino-3,3-dimethylbutanoyl)-2-[2-(4-methoxyphenyl)acetyl]oxyphenyl] 2-(4-methoxyphenyl)acetate
CID 70554372
[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate
CID 13080807
[4-(3-amino-2-ethyl-1-hydroxy-4,4-dimethylpentyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;hydrochloride
CID 70582576
[4-(4-acetyloxy-2-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 58960600
[5-(1-aminopropan-2-yl)-2-methoxyphenyl]methyl 4-methylbenzoate
CID 134312249
[4-(4-fluorobenzoyl)oxy-3-(2-methylprop-2-enoyloxymethyl)phenyl] 4-fluorobenzoate
CID 142686433
[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 70554470
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate?
The IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate (CID 70553359) is [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate is CC(=O)OCc1cc(C(=O)C(N)C(C)(C)C)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate?
The InChIKey is AGQZQQLUFZLPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-14-6-8-16(9-7-14)22(27)29-19-11-10-17(12-18(19)13-28-15(2)25)20(26)21(24)23(3,4)5/h6-12,21H,13,24H2,1-5H3.
What are the key properties of [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate?
[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate has a molecular weight of 397.47 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate is sourced from PubChem (CID 70553359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).