2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate

C22H35NO6 — CID 139978763

IUPAC2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate
SMILESCCCC[C@@](C)(C(=O)OCCc1ccccc1O)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO6/c1-7-8-14-22(5,23(16-27-6)20(26)29-21(2,3)4)19(25)28-15-13-17-11-9-10-12-18(17)24/h9-12,24H,7-8,13-16H2,1-6H3/t22-/m0/s1
InChIKeyJKDYODKNNXXCOG-QFIPXVFZSA-N
MW409.52 g/mol
LogP4.27
Rot. Bonds10

About 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate

2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate (PubChem CID 139978763) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate
PubChem CID139978763
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate
SMILESCCCC[C@@](C)(C(=O)OCCc1ccccc1O)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO6/c1-7-8-14-22(5,23(16-27-6)20(26)29-21(2,3)4)19(25)28-15-13-17-11-9-10-12-18(17)24/h9-12,24H,7-8,13-16H2,1-6H3/t22-/m0/s1
InChIKeyJKDYODKNNXXCOG-QFIPXVFZSA-N
XLogP4.27
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyphenyl)propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylpropanoate
CID 102024392
2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
CID 139978778
propyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpentanoate
CID 139916811
butyl (2S)-3-(1H-indol-3-yl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916798
2-(2-hydroxyphenyl)ethyl (2S)-3-(4-bromophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylbutanoate
CID 139978770
2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoate
CID 139978759
4-[(2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoyl]oxybutyl (2S)-3-[4-(methoxymethoxy)phenyl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139983445
propyl (2S)-3-(3,4-dimethoxyphenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916801
ethyl (2S)-3-(4-chlorophenyl)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropanoate
CID 139916747
ethyl (2R)-2-fluoro-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 122371939
2-(2-hydroxyphenyl)ethyl methyl carbonate
CID 102381478
2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139978769

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate?
The IUPAC name of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate (CID 139978763) is 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate.
What is the SMILES notation for 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate?
The canonical SMILES for 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate is CCCC[C@@](C)(C(=O)OCCc1ccccc1O)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate?
The InChIKey is JKDYODKNNXXCOG-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H35NO6/c1-7-8-14-22(5,23(16-27-6)20(26)29-21(2,3)4)19(25)28-15-13-17-11-9-10-12-18(17)24/h9-12,24H,7-8,13-16H2,1-6H3/t22-/m0/s1.
What are the key properties of 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate?
2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate has a molecular weight of 409.52 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)ethyl (2S)-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylhexanoate is sourced from PubChem (CID 139978763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).