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

C23H27NO5 — CID 70553940

IUPAC[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate
SMILESCC(=O)OCc1cc(C(=O)C(N)C(C)(C)C)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C23H27NO5/c1-14-8-6-7-9-18(14)22(27)29-19-11-10-16(12-17(19)13-28-15(2)25)20(26)21(24)23(3,4)5/h6-12,21H,13,24H2,1-5H3
InChIKeyKTFXEGGPDYQRJO-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.83
Rot. Bonds6

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

[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate (PubChem CID 70553940) 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] 2-methylbenzoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate
PubChem CID70553940
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate
SMILESCC(=O)OCc1cc(C(=O)C(N)C(C)(C)C)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C23H27NO5/c1-14-8-6-7-9-18(14)22(27)29-19-11-10-16(12-17(19)13-28-15(2)25)20(26)21(24)23(3,4)5/h6-12,21H,13,24H2,1-5H3
InChIKeyKTFXEGGPDYQRJO-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] 4-methylbenzoate
CID 70553359
[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate
CID 13080807
[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70552937
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
(2-acetyloxyphenyl)methyl acetate
CID 10889107
[2-(acetyloxymethyl)phenyl] 2-methylpropanoate
CID 170949242
(5-acetyl-2-methoxyphenyl)methyl 2,3-dimethylbenzoate
CID 2425031
ethane;(2-methylphenyl)methyl acetate
CID 143177732
[2-[(dihydroxyamino)oxymethyl]phenyl] 2-acetyloxybenzoate
CID 89125455
(2-acetyloxy-5-methoxyphenyl)methyl acetate
CID 14531143
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate?
The IUPAC name of [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate (CID 70553940) is [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate?
The canonical SMILES for [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate is CC(=O)OCc1cc(C(=O)C(N)C(C)(C)C)ccc1OC(=O)c1ccccc1C.
What is the InChIKey of [2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate?
The InChIKey is KTFXEGGPDYQRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-14-8-6-7-9-18(14)22(27)29-19-11-10-16(12-17(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] 2-methylbenzoate?
[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-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] 2-methylbenzoate is sourced from PubChem (CID 70553940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).