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

C25H37NO8 — CID 66944903

IUPAC2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCN[C@@H](Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)OC
InChIInChI=1S/C25H37NO8/c1-8-17(6)24(29)32-12-11-26-19(25(30)31-7)13-18-9-10-20(33-22(27)15(2)3)21(14-18)34-23(28)16(4)5/h9-10,14-17,19,26H,8,11-13H2,1-7H3/t17?,19-/m0/s1
InChIKeyIKKVUIAUINJVGQ-NNBQYGFHSA-N
MW479.57 g/mol
LogP3.07
Rot. Bonds13

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

2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate (PubChem CID 66944903) has the molecular formula C25H37NO8 and a molecular weight of 479.57 g/mol. Its IUPAC name is 2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
PubChem CID66944903
Molecular FormulaC25H37NO8
Molecular Weight479.57 g/mol
Exact Mass479.25
IUPAC Name2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OCCN[C@@H](Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)OC
InChIInChI=1S/C25H37NO8/c1-8-17(6)24(29)32-12-11-26-19(25(30)31-7)13-18-9-10-20(33-22(27)15(2)3)21(14-18)34-23(28)16(4)5/h9-10,14-17,19,26H,8,11-13H2,1-7H3/t17?,19-/m0/s1
InChIKeyIKKVUIAUINJVGQ-NNBQYGFHSA-N
XLogP3.07
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 53.07
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-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate 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

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-(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(3-methylbutan-2-yloxycarbonyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate
CID 66943559
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
[4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
CID 66943480
[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
CID 66945083
methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
CID 66947946

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
The IUPAC name of 2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate (CID 66944903) is 2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate is CCC(C)C(=O)OCCN[C@@H](Cc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1)C(=O)OC.
What is the InChIKey of 2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
The InChIKey is IKKVUIAUINJVGQ-NNBQYGFHSA-N. The full InChI is InChI=1S/C25H37NO8/c1-8-17(6)24(29)32-12-11-26-19(25(30)31-7)13-18-9-10-20(33-22(27)15(2)3)21(14-18)34-23(28)16(4)5/h9-10,14-17,19,26H,8,11-13H2,1-7H3/t17?,19-/m0/s1.
What are the key properties of 2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate?
2-[[(2S)-3-[3,4-bis(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate has a molecular weight of 479.57 g/mol, XLogP of 3.07, 13 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(2-methylpropanoyloxy)phenyl]-1-methoxy-1-oxopropan-2-yl]amino]ethyl 2-methylbutanoate is sourced from PubChem (CID 66944903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).