[4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate

C30H33NO5 — CID 70553751

IUPAC[4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate
SMILESCC(C)(C)C(N)C(=O)c1ccc(OC(=O)CCc2ccccc2)c(OC(=O)CCc2ccccc2)c1
InChIInChI=1S/C30H33NO5/c1-30(2,3)29(31)28(34)23-16-17-24(35-26(32)18-14-21-10-6-4-7-11-21)25(20-23)36-27(33)19-15-22-12-8-5-9-13-22/h4-13,16-17,20,29H,14-15,18-19,31H2,1-3H3
InChIKeyBBISBGZEKYMNJG-UHFFFAOYSA-N
MW487.60 g/mol
LogP5.32
Rot. Bonds10

About [4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate

[4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate (PubChem CID 70553751) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is [4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate
PubChem CID70553751
Molecular FormulaC30H33NO5
Molecular Weight487.60 g/mol
Exact Mass487.24
IUPAC Name[4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate
SMILESCC(C)(C)C(N)C(=O)c1ccc(OC(=O)CCc2ccccc2)c(OC(=O)CCc2ccccc2)c1
InChIInChI=1S/C30H33NO5/c1-30(2,3)29(31)28(34)23-16-17-24(35-26(32)18-14-21-10-6-4-7-11-21)25(20-23)36-27(33)19-15-22-12-8-5-9-13-22/h4-13,16-17,20,29H,14-15,18-19,31H2,1-3H3
InChIKeyBBISBGZEKYMNJG-UHFFFAOYSA-N
XLogP5.32
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 55.32
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

[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-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70552937
[4-(2-amino-3,3-dimethylbutanoyl)-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 70554470
[2-(3-bromopropoxy)phenyl] 3-phenylpropanoate
CID 67660549
[3-(2-amino-2-methylpropyl)phenyl] 3-phenylpropanoate
CID 91017548
[2-(3-phenylpropanoyloxy)phenyl] cyclopropanecarboxylate
CID 91695251
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
CID 69351156
5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
CID 54854781
benzamide;methyl 3-phenylpropanoate
CID 154677392
CID 70464798
CID 70464798
methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate?
The IUPAC name of [4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate (CID 70553751) is [4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate.
What is the SMILES notation for [4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate?
The canonical SMILES for [4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate is CC(C)(C)C(N)C(=O)c1ccc(OC(=O)CCc2ccccc2)c(OC(=O)CCc2ccccc2)c1.
What is the InChIKey of [4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate?
The InChIKey is BBISBGZEKYMNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5/c1-30(2,3)29(31)28(34)23-16-17-24(35-26(32)18-14-21-10-6-4-7-11-21)25(20-23)36-27(33)19-15-22-12-8-5-9-13-22/h4-13,16-17,20,29H,14-15,18-19,31H2,1-3H3.
What are the key properties of [4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate?
[4-(2-amino-3,3-dimethylbutanoyl)-2-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate has a molecular weight of 487.60 g/mol, XLogP of 5.32, 10 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-(3-phenylpropanoyloxy)phenyl] 3-phenylpropanoate is sourced from PubChem (CID 70553751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).