[4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one

C26H39NO8 — CID 87212949

IUPAC[4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one
SMILESCCCC(C)C(=O)Oc1ccc(C[C@H](NCC)C(=O)OC)cc1OC(=O)C(C)CCC.O=C1CO1
InChIInChI=1S/C24H37NO6.C2H2O2/c1-7-10-16(4)22(26)30-20-13-12-18(14-19(25-9-3)24(28)29-6)15-21(20)31-23(27)17(5)11-8-2;3-2-1-4-2/h12-13,15-17,19,25H,7-11,14H2,1-6H3;1H2/t16?,17?,19-;/m0./s1
InChIKeyFDGMYAMUKICGFJ-HBUHALJHSA-N
MW493.60 g/mol
LogP3.61
Rot. Bonds13

About [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one

[4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one (PubChem CID 87212949) has the molecular formula C26H39NO8 and a molecular weight of 493.60 g/mol. Its IUPAC name is [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one.

Molecular Properties

Compound Name[4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one
PubChem CID87212949
Molecular FormulaC26H39NO8
Molecular Weight493.60 g/mol
Exact Mass493.27
IUPAC Name[4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one
SMILESCCCC(C)C(=O)Oc1ccc(C[C@H](NCC)C(=O)OC)cc1OC(=O)C(C)CCC.O=C1CO1
InChIInChI=1S/C24H37NO6.C2H2O2/c1-7-10-16(4)22(26)30-20-13-12-18(14-19(25-9-3)24(28)29-6)15-21(20)31-23(27)17(5)11-8-2;3-2-1-4-2/h12-13,15-17,19,25H,7-11,14H2,1-6H3;1H2/t16?,17?,19-;/m0./s1
InChIKeyFDGMYAMUKICGFJ-HBUHALJHSA-N
XLogP3.61
TPSA120.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66943480
1-[[(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66950312
2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate
CID 66944642
1-[[(2S)-3-[3,4-bis(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]propan-2-yl 2-methylpentanoate
CID 66951919
[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]phenyl] 2,3-dimethylbutanoate
CID 66951638
[4-[(2S)-2-amino-3-[(2S)-2-methoxycarbonyloxypropoxy]-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91076820
2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66944903
2-[[(2S)-3-[3,4-bis(pentan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl butanoate
CID 66944938
[4-[(2S)-3-methoxy-3-oxo-2-(2-pentan-2-yloxycarbonyloxypropylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945902
2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate
CID 66944557
[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate
CID 66944248
[4-[(2S)-2-amino-3-[(2S,3S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 91323449

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one?
The IUPAC name of [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one (CID 87212949) is [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one.
What is the SMILES notation for [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one?
The canonical SMILES for [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one is CCCC(C)C(=O)Oc1ccc(C[C@H](NCC)C(=O)OC)cc1OC(=O)C(C)CCC.O=C1CO1.
What is the InChIKey of [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one?
The InChIKey is FDGMYAMUKICGFJ-HBUHALJHSA-N. The full InChI is InChI=1S/C24H37NO6.C2H2O2/c1-7-10-16(4)22(26)30-20-13-12-18(14-19(25-9-3)24(28)29-6)15-21(20)31-23(27)17(5)11-8-2;3-2-1-4-2/h12-13,15-17,19,25H,7-11,14H2,1-6H3;1H2/t16?,17?,19-;/m0./s1.
What are the key properties of [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one?
[4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one has a molecular weight of 493.60 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-(ethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate;oxiran-2-one is sourced from PubChem (CID 87212949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).