tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate

C21H33NO4 — CID 58868039

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate
SMILESC=CC[C@@H](O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-8-9-18(23)17(22-19(24)26-21(5,6)7)14-15-10-12-16(13-11-15)25-20(2,3)4/h8,10-13,17-18,23H,1,9,14H2,2-7H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyLMQAKMCFGGUGCH-ZWKOTPCHSA-N
MW363.50 g/mol
LogP4.24
Rot. Bonds7

About tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate

tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate (PubChem CID 58868039) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate
PubChem CID58868039
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate
SMILESC=CC[C@@H](O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33NO4/c1-8-9-18(23)17(22-19(24)26-21(5,6)7)14-15-10-12-16(13-11-15)25-20(2,3)4/h8,10-13,17-18,23H,1,9,14H2,2-7H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyLMQAKMCFGGUGCH-ZWKOTPCHSA-N
XLogP4.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2,6-dimethyl-4-[(2-methylpropan-2-yl)oxy]phenyl]-3-hydroxyhex-5-en-2-yl]carbamate
CID 68638918
tert-butyl N-[(E,2S,3S,7S,8R)-8-benzyl-3,7-dihydroxy-9-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]-9-oxonon-5-en-2-yl]carbamate
CID 58868020
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 7017901
3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylphenyl)pentanoic acid
CID 5162034
[(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate
CID 57341496
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
tert-butyl N-[(2S,3R)-3-hydroxy-4-[methyl(prop-2-enyl)amino]-1-phenylbutan-2-yl]carbamate;ethane
CID 91162775
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoic acid
CID 170896828
tert-butyl N-[(2S)-1-ethoxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate
CID 155355525
tert-butyl N-[1-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propan-2-yl]carbamate;methanesulfonic acid
CID 174641780
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 57067699

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate (CID 58868039) is tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate is C=CC[C@@H](O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate?
The InChIKey is LMQAKMCFGGUGCH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H33NO4/c1-8-9-18(23)17(22-19(24)26-21(5,6)7)14-15-10-12-16(13-11-15)25-20(2,3)4/h8,10-13,17-18,23H,1,9,14H2,2-7H3,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate has a molecular weight of 363.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]hex-5-en-2-yl]carbamate is sourced from PubChem (CID 58868039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).