2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane

C20H29NO8 — CID 176672876

IUPAC2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane
SMILESCC(=O)Oc1ccc(C(OC(C)=O)C(=O)OCC(C)OC(=O)CN)cc1.CCC
InChIInChI=1S/C17H21NO8.C3H8/c1-10(24-15(21)8-18)9-23-17(22)16(26-12(3)20)13-4-6-14(7-5-13)25-11(2)19;1-3-2/h4-7,10,16H,8-9,18H2,1-3H3;3H2,1-2H3
InChIKeyOGLJAVIMGIYIJL-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.07
Rot. Bonds8

About 2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane

2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane (PubChem CID 176672876) has the molecular formula C20H29NO8 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane.

Molecular Properties

Compound Name2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane
PubChem CID176672876
Molecular FormulaC20H29NO8
Molecular Weight411.45 g/mol
Exact Mass411.19
IUPAC Name2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane
SMILESCC(=O)Oc1ccc(C(OC(C)=O)C(=O)OCC(C)OC(=O)CN)cc1.CCC
InChIInChI=1S/C17H21NO8.C3H8/c1-10(24-15(21)8-18)9-23-17(22)16(26-12(3)20)13-4-6-14(7-5-13)25-11(2)19;1-3-2/h4-7,10,16H,8-9,18H2,1-3H3;3H2,1-2H3
InChIKeyOGLJAVIMGIYIJL-UHFFFAOYSA-N
XLogP2.07
TPSA131.22 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoacetyl)oxypropyl 2-(4-acetyloxyphenyl)acetate
CID 176672900
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
CID 70499233
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate
CID 177159638
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
diethyl 2-(4-acetyloxyphenyl)propanedioate
CID 134937799
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate
CID 171209799
[4-(2-acetyloxy-2-phenylacetyl)phenyl] acetate
CID 11266944
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
[4-[(1R)-1-amino-3-methylbutyl]phenyl] acetate;hydrochloride
CID 171209800
[4-[(R)-amino(diethoxyphosphoryl)methyl]phenyl] acetate
CID 171192289
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane?
The IUPAC name of 2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane (CID 176672876) is 2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane.
What is the SMILES notation for 2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane?
The canonical SMILES for 2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane is CC(=O)Oc1ccc(C(OC(C)=O)C(=O)OCC(C)OC(=O)CN)cc1.CCC.
What is the InChIKey of 2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane?
The InChIKey is OGLJAVIMGIYIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO8.C3H8/c1-10(24-15(21)8-18)9-23-17(22)16(26-12(3)20)13-4-6-14(7-5-13)25-11(2)19;1-3-2/h4-7,10,16H,8-9,18H2,1-3H3;3H2,1-2H3.
What are the key properties of 2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane?
2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane has a molecular weight of 411.45 g/mol, XLogP of 2.07, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoacetyl)oxypropyl 2-acetyloxy-2-(4-acetyloxyphenyl)acetate;propane is sourced from PubChem (CID 176672876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).