2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate

C24H35NO8 — CID 66946346

IUPAC2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
SMILESCCC(=O)Oc1ccc(C[C@H](NCCOC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)CC
InChIInChI=1S/C24H35NO8/c1-6-16(4)13-23(28)31-12-11-25-18(24(29)30-5)14-17-9-10-19(32-21(26)7-2)20(15-17)33-22(27)8-3/h9-10,15-16,18,25H,6-8,11-14H2,1-5H3/t16?,18-/m0/s1
InChIKeyHXOFJDOIOLVTRR-DAFXYXGESA-N
MW465.54 g/mol
LogP2.97
Rot. Bonds14

About 2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate

2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate (PubChem CID 66946346) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate.

Molecular Properties

Compound Name2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
PubChem CID66946346
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
SMILESCCC(=O)Oc1ccc(C[C@H](NCCOC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)CC
InChIInChI=1S/C24H35NO8/c1-6-16(4)13-23(28)31-12-11-25-18(24(29)30-5)14-17-9-10-19(32-21(26)7-2)20(15-17)33-22(27)8-3/h9-10,15-16,18,25H,6-8,11-14H2,1-5H3/t16?,18-/m0/s1
InChIKeyHXOFJDOIOLVTRR-DAFXYXGESA-N
XLogP2.97
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 52.97
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-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate with MolForge

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Related Compounds

2-[[(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66943681
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083
2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66948256
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-bis(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate
CID 66946883
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-diacetyloxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66945758
methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66947946
[4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66943480
methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66948160
[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate
CID 66944248

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?
The IUPAC name of 2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate (CID 66946346) is 2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate.
What is the SMILES notation for 2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?
The canonical SMILES for 2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate is CCC(=O)Oc1ccc(C[C@H](NCCOC(=O)CC(C)CC)C(=O)OC)cc1OC(=O)CC.
What is the InChIKey of 2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?
The InChIKey is HXOFJDOIOLVTRR-DAFXYXGESA-N. The full InChI is InChI=1S/C24H35NO8/c1-6-16(4)13-23(28)31-12-11-25-18(24(29)30-5)14-17-9-10-19(32-21(26)7-2)20(15-17)33-22(27)8-3/h9-10,15-16,18,25H,6-8,11-14H2,1-5H3/t16?,18-/m0/s1.
What are the key properties of 2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate?
2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate has a molecular weight of 465.54 g/mol, XLogP of 2.97, 14 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-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate is sourced from PubChem (CID 66946346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).