tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate

C27H44N2O6 — CID 154065980

IUPACtert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate
SMILESCC(=O)N[C@@H](Cc1cc(C)cc(C)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H44N2O6/c1-17-10-18(2)12-20(11-17)13-21(28-19(3)30)24(31)22-15-33-23(34-16-26(4,5)6)14-29(22)25(32)35-27(7,8)9/h10-12,21-24,31H,13-16H2,1-9H3,(H,28,30)/t21-,22+,23-,24-/m0/s1
InChIKeySECZTZUAOXNDGT-KIHHCIJBSA-N
MW492.66 g/mol
LogP3.74
Rot. Bonds7

About tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate

tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate (PubChem CID 154065980) has the molecular formula C27H44N2O6 and a molecular weight of 492.66 g/mol. Its IUPAC name is tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate
PubChem CID154065980
Molecular FormulaC27H44N2O6
Molecular Weight492.66 g/mol
Exact Mass492.32
IUPAC Nametert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate
SMILESCC(=O)N[C@@H](Cc1cc(C)cc(C)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H44N2O6/c1-17-10-18(2)12-20(11-17)13-21(28-19(3)30)24(31)22-15-33-23(34-16-26(4,5)6)14-29(22)25(32)35-27(7,8)9/h10-12,21-24,31H,13-16H2,1-9H3,(H,28,30)/t21-,22+,23-,24-/m0/s1
InChIKeySECZTZUAOXNDGT-KIHHCIJBSA-N
XLogP3.74
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.66
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate?
The IUPAC name of tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate (CID 154065980) is tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate is CC(=O)N[C@@H](Cc1cc(C)cc(C)c1)[C@H](O)[C@H]1CO[C@@H](OCC(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate?
The InChIKey is SECZTZUAOXNDGT-KIHHCIJBSA-N. The full InChI is InChI=1S/C27H44N2O6/c1-17-10-18(2)12-20(11-17)13-21(28-19(3)30)24(31)22-15-33-23(34-16-26(4,5)6)14-29(22)25(32)35-27(7,8)9/h10-12,21-24,31H,13-16H2,1-9H3,(H,28,30)/t21-,22+,23-,24-/m0/s1.
What are the key properties of tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate?
tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate has a molecular weight of 492.66 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5R)-5-[(1S,2S)-2-acetamido-3-(3,5-dimethylphenyl)-1-hydroxypropyl]-2-(2,2-dimethylpropoxy)morpholine-4-carboxylate is sourced from PubChem (CID 154065980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).