[3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate

C36H45NO8 — CID 67756742

IUPAC[3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1cccc(C)c1OCCOc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H45NO8/c1-8-36(6,7)33(39)44-24-28-16-12-13-25(2)31(28)42-22-21-41-29-19-17-27(18-20-29)30(37-34(40)45-35(3,4)5)32(38)43-23-26-14-10-9-11-15-26/h9-20,30H,8,21-24H2,1-7H3,(H,37,40)/t30-/m0/s1
InChIKeyTXBTUPFUZVGYSN-PMERELPUSA-N
MW619.76 g/mol
LogP7.24
Rot. Bonds14

About [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate

[3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate (PubChem CID 67756742) has the molecular formula C36H45NO8 and a molecular weight of 619.76 g/mol. Its IUPAC name is [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate
PubChem CID67756742
Molecular FormulaC36H45NO8
Molecular Weight619.76 g/mol
Exact Mass619.31
IUPAC Name[3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCc1cccc(C)c1OCCOc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C36H45NO8/c1-8-36(6,7)33(39)44-24-28-16-12-13-25(2)31(28)42-22-21-41-29-19-17-27(18-20-29)30(37-34(40)45-35(3,4)5)32(38)43-23-26-14-10-9-11-15-26/h9-20,30H,8,21-24H2,1-7H3,(H,37,40)/t30-/m0/s1
InChIKeyTXBTUPFUZVGYSN-PMERELPUSA-N
XLogP7.24
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.76
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

benzyl 2-amino-2-[[2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetate
CID 123613469
bromomethylbenzene;methyl (2R)-2-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylmethoxyphenyl)acetate
CID 158810628
benzyl 4-[4-(3,3-dimethyl-4-oxo-4-phenylmethoxybutoxy)phenoxy]-2,2-dimethylbutanoate
CID 10164871
phenylmethoxycarbonyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 46946616
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(2-phenylmethoxyethoxy)phenyl]acetate
CID 175103356
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 2756774
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;carbon dioxide
CID 157460571

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate?
The IUPAC name of [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate (CID 67756742) is [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate.
What is the SMILES notation for [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate?
The canonical SMILES for [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCc1cccc(C)c1OCCOc1ccc([C@H](NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate?
The InChIKey is TXBTUPFUZVGYSN-PMERELPUSA-N. The full InChI is InChI=1S/C36H45NO8/c1-8-36(6,7)33(39)44-24-28-16-12-13-25(2)31(28)42-22-21-41-29-19-17-27(18-20-29)30(37-34(40)45-35(3,4)5)32(38)43-23-26-14-10-9-11-15-26/h9-20,30H,8,21-24H2,1-7H3,(H,37,40)/t30-/m0/s1.
What are the key properties of [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate?
[3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate has a molecular weight of 619.76 g/mol, XLogP of 7.24, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-[2-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-2-phenylmethoxyethyl]phenoxy]ethoxy]phenyl]methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 67756742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).