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

C27H41NO8 — CID 66944557

IUPAC2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)NCCOC(=O)CC(C)C
InChIInChI=1S/C27H41NO8/c1-17(2)12-24(29)34-11-10-28-21(27(32)33-7)15-20-8-9-22(35-25(30)13-18(3)4)23(16-20)36-26(31)14-19(5)6/h8-9,16-19,21,28H,10-15H2,1-7H3/t21-/m0/s1
InChIKeyDGCHEXGGTMHKOY-NRFANRHFSA-N
MW507.62 g/mol
LogP3.85
Rot. Bonds15

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

2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate (PubChem CID 66944557) has the molecular formula C27H41NO8 and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate.

Molecular Properties

Compound Name2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate
PubChem CID66944557
Molecular FormulaC27H41NO8
Molecular Weight507.62 g/mol
Exact Mass507.28
IUPAC Name2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)NCCOC(=O)CC(C)C
InChIInChI=1S/C27H41NO8/c1-17(2)12-24(29)34-11-10-28-21(27(32)33-7)15-20-8-9-22(35-25(30)13-18(3)4)23(16-20)36-26(31)14-19(5)6/h8-9,16-19,21,28H,10-15H2,1-7H3/t21-/m0/s1
InChIKeyDGCHEXGGTMHKOY-NRFANRHFSA-N
XLogP3.85
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 53.85
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'}

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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
2-[[(2S)-3-[3,4-di(propanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66946346
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083
[4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66943480
2-[[(2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3,3-dimethylbutanoate
CID 66946270
2-[[(2S)-3-[3,4-bis(pentoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylpentanoate
CID 66948256
[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate
CID 66944248
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
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(2-methylbutoxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylpropanoate
CID 66946883
methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66948160

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate?
The IUPAC name of 2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate (CID 66944557) is 2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate.
What is the SMILES notation for 2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate?
The canonical SMILES for 2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate is COC(=O)[C@H](Cc1ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c1)NCCOC(=O)CC(C)C.
What is the InChIKey of 2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate?
The InChIKey is DGCHEXGGTMHKOY-NRFANRHFSA-N. The full InChI is InChI=1S/C27H41NO8/c1-17(2)12-24(29)34-11-10-28-21(27(32)33-7)15-20-8-9-22(35-25(30)13-18(3)4)23(16-20)36-26(31)14-19(5)6/h8-9,16-19,21,28H,10-15H2,1-7H3/t21-/m0/s1.
What are the key properties of 2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate?
2-[[(2S)-3-[3,4-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate has a molecular weight of 507.62 g/mol, XLogP of 3.85, 15 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-bis(3-methylbutanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 3-methylbutanoate is sourced from PubChem (CID 66944557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).