2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate

C21H29NO8 — CID 66945758

IUPAC2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCN[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C21H29NO8/c1-6-13(2)20(25)28-10-9-22-17(21(26)27-5)11-16-7-8-18(29-14(3)23)19(12-16)30-15(4)24/h7-8,12-13,17,22H,6,9-11H2,1-5H3/t13?,17-/m0/s1
InChIKeyQIUAOPDVGGVZJI-RUINGEJQSA-N
MW423.46 g/mol
LogP1.80
Rot. Bonds11

About 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate

2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate (PubChem CID 66945758) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
PubChem CID66945758
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCN[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC
InChIInChI=1S/C21H29NO8/c1-6-13(2)20(25)28-10-9-22-17(21(26)27-5)11-16-7-8-18(29-14(3)23)19(12-16)30-15(4)24/h7-8,12-13,17,22H,6,9-11H2,1-5H3/t13?,17-/m0/s1
InChIKeyQIUAOPDVGGVZJI-RUINGEJQSA-N
XLogP1.80
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate with MolForge

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Related Compounds

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(propoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66945197
2-[[(2S)-3-[3,4-bis(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66943559
methyl (2S)-3-(3,4-diacetyloxyphenyl)-2-(2-pentoxycarbonyloxyethylamino)propanoate
CID 66942814
2-[[(2S)-3-[3,4-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate
CID 66946883
2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate
CID 66944557
methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66950597
2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66946346
2-[[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpentanoate
CID 66944642
[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate
CID 66944248
methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66947946
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
The IUPAC name of 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate (CID 66945758) is 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCN[C@@H](Cc1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)OC.
What is the InChIKey of 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
The InChIKey is QIUAOPDVGGVZJI-RUINGEJQSA-N. The full InChI is InChI=1S/C21H29NO8/c1-6-13(2)20(25)28-10-9-22-17(21(26)27-5)11-16-7-8-18(29-14(3)23)19(12-16)30-15(4)24/h7-8,12-13,17,22H,6,9-11H2,1-5H3/t13?,17-/m0/s1.
What are the key properties of 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate has a molecular weight of 423.46 g/mol, XLogP of 1.80, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-(3,4-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate is sourced from PubChem (CID 66945758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).