tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate

C21H35NO4 — CID 170640584

IUPACtert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate
SMILES[2H]C([2H])(Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)[C@H](C)CCC
InChIInChI=1S/C21H35NO4/c1-8-9-15(2)14-25-17-12-10-16(11-13-17)18(21(6,7)24)22-19(23)26-20(3,4)5/h10-13,15,18,24H,8-9,14H2,1-7H3,(H,22,23)/t15-,18-/m1/s1/i6D3,7D3,14D2
InChIKeyJMOOJMKYGSKKSU-FQODUJJZSA-N
MW373.56 g/mol
LogP4.84
Rot. Bonds10

About tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate

tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate (PubChem CID 170640584) has the molecular formula C21H35NO4 and a molecular weight of 373.56 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate
PubChem CID170640584
Molecular FormulaC21H35NO4
Molecular Weight373.56 g/mol
Exact Mass373.31
IUPAC Nametert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate
SMILES[2H]C([2H])(Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)[C@H](C)CCC
InChIInChI=1S/C21H35NO4/c1-8-9-15(2)14-25-17-12-10-16(11-13-17)18(21(6,7)24)22-19(23)26-20(3,4)5/h10-13,15,18,24H,8-9,14H2,1-7H3,(H,22,23)/t15-,18-/m1/s1/i6D3,7D3,14D2
InChIKeyJMOOJMKYGSKKSU-FQODUJJZSA-N
XLogP4.84
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.56
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate 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

methyl (2R)-2-[4-[(2S)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 170640525
tert-butyl N-[(1S)-1-[4-(1-bicyclo[2.2.2]octanylmethoxy)phenyl]-2-hydroxy-2-methylpropyl]carbamate
CID 175976232
[(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
(2R)-2-hydroxy-N-[(1R)-2-hydroxy-2-methyl-1-[4-[(2R)-2-methylpentoxy]phenyl]propyl]-2-phenylpropanamide
CID 170640585
(3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoic acid
CID 125457634
(3R)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7062318
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
(3S)-3-(4-ethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7022531
tert-butyl N-[(1R)-1-[4-(fluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 135263500
tert-butyl N-[1-(5-propan-2-ylfuran-2-yl)butyl]carbamate
CID 11492885
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate is [2H]C([2H])(Oc1ccc([C@@H](NC(=O)OC(C)(C)C)C(O)(C([2H])([2H])[2H])C([2H])([2H])[2H])cc1)[C@H](C)CCC.
What is the InChIKey of tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate?
The InChIKey is JMOOJMKYGSKKSU-FQODUJJZSA-N. The full InChI is InChI=1S/C21H35NO4/c1-8-9-15(2)14-25-17-12-10-16(11-13-17)18(21(6,7)24)22-19(23)26-20(3,4)5/h10-13,15,18,24H,8-9,14H2,1-7H3,(H,22,23)/t15-,18-/m1/s1/i6D3,7D3,14D2.
What are the key properties of tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate?
tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate has a molecular weight of 373.56 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3,3,3-trideuterio-1-[4-[(2R)-1,1-dideuterio-2-methylpentoxy]phenyl]-2-hydroxy-2-(trideuteriomethyl)propyl]carbamate is sourced from PubChem (CID 170640584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).