tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate

C20H33NO4 — CID 155355525

IUPACtert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate
SMILESCCOC[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-8-23-14-16(21-18(22)25-20(5,6)7)13-15-9-11-17(12-10-15)24-19(2,3)4/h9-12,16H,8,13-14H2,1-7H3,(H,21,22)/t16-/m0/s1
InChIKeyFXLNRSLJKHLBSO-INIZCTEOSA-N
MW351.49 g/mol
LogP4.34
Rot. Bonds7

About tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate (PubChem CID 155355525) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate
PubChem CID155355525
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Nametert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate
SMILESCCOC[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H33NO4/c1-8-23-14-16(21-18(22)25-20(5,6)7)13-15-9-11-17(12-10-15)24-19(2,3)4/h9-12,16H,8,13-14H2,1-7H3,(H,21,22)/t16-/m0/s1
InChIKeyFXLNRSLJKHLBSO-INIZCTEOSA-N
XLogP4.34
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
tert-butyl N-(1-phenyl-3-phenylmethoxypropan-2-yl)carbamate
CID 23245831
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl 2-[4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]acetate
CID 163650444
tert-butyl N-[(2R)-1-carbamoyloxy-3-[4-[(2-methylpropan-2-yl)oxycarbamoyloxy]phenyl]propan-2-yl]carbamate
CID 139823651
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropyl]phenyl] benzenesulfonate
CID 23034546
tert-butyl N-[1-(4-methoxyphenyl)-4-oxobutan-2-yl]carbamate
CID 73030796
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 170896828
(2S)-2-(ethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 142706583
ethyl 4-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 67151474

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate (CID 155355525) is tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate is CCOC[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate?
The InChIKey is FXLNRSLJKHLBSO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H33NO4/c1-8-23-14-16(21-18(22)25-20(5,6)7)13-15-9-11-17(12-10-15)24-19(2,3)4/h9-12,16H,8,13-14H2,1-7H3,(H,21,22)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate has a molecular weight of 351.49 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 155355525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).