methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C20H31NO5 — CID 170640525

IUPACmethyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILES[2H]C([2H])(Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1)[C@@H](C)CCC
InChIInChI=1S/C20H31NO5/c1-7-8-14(2)13-25-16-11-9-15(10-12-16)17(18(22)24-6)21-19(23)26-20(3,4)5/h9-12,14,17H,7-8,13H2,1-6H3,(H,21,23)/t14-,17+/m0/s1/i13D2
InChIKeyUUCRTSOZBXYGSO-GZRYVMIDSA-N
MW367.48 g/mol
LogP4.24
Rot. Bonds8

About methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 170640525) has the molecular formula C20H31NO5 and a molecular weight of 367.48 g/mol. Its IUPAC name is methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID170640525
Molecular FormulaC20H31NO5
Molecular Weight367.48 g/mol
Exact Mass367.23
IUPAC Namemethyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILES[2H]C([2H])(Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1)[C@@H](C)CCC
InChIInChI=1S/C20H31NO5/c1-7-8-14(2)13-25-16-11-9-15(10-12-16)17(18(22)24-6)21-19(23)26-20(3,4)5/h9-12,14,17H,7-8,13H2,1-6H3,(H,21,23)/t14-,17+/m0/s1/i13D2
InChIKeyUUCRTSOZBXYGSO-GZRYVMIDSA-N
XLogP4.24
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate with MolForge

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Related Compounds

tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate
CID 170640584
[(2R)-2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086154
[2-[4-(2-methylpentoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] acetate
CID 67086159
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)acetate
CID 46184727
methyl 2-[4-(carbamothioylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 22980974
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
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
ethyl 2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 23034145
methyl (2R)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-2-[4-(2-methylpentoxy)phenyl]acetate
CID 134130014
prop-2-ynyl (2R)-2-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 46703414
methyl 2-(4-bromophenyl)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 169115192
tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 131742365

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 170640525) is methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is [2H]C([2H])(Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)cc1)[C@@H](C)CCC.
What is the InChIKey of methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is UUCRTSOZBXYGSO-GZRYVMIDSA-N. The full InChI is InChI=1S/C20H31NO5/c1-7-8-14(2)13-25-16-11-9-15(10-12-16)17(18(22)24-6)21-19(23)26-20(3,4)5/h9-12,14,17H,7-8,13H2,1-6H3,(H,21,23)/t14-,17+/m0/s1/i13D2.
What are the key properties of methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 367.48 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 170640525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).