tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate

C24H31NO4 — CID 54576618

IUPACtert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
SMILESC/C(=C\[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)CO
InChIInChI=1S/C24H31NO4/c1-18(16-26)14-21(25-23(27)29-24(2,3)4)15-19-10-12-22(13-11-19)28-17-20-8-6-5-7-9-20/h5-14,21,26H,15-17H2,1-4H3,(H,25,27)/b18-14+/t21-/m1/s1
InChIKeyXOFLBUQMDFAOQG-IYYMRFBLSA-N
MW397.52 g/mol
LogP4.64
Rot. Bonds8

About tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate (PubChem CID 54576618) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
PubChem CID54576618
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate
SMILESC/C(=C\[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)CO
InChIInChI=1S/C24H31NO4/c1-18(16-26)14-21(25-23(27)29-24(2,3)4)15-19-10-12-22(13-11-19)28-17-20-8-6-5-7-9-20/h5-14,21,26H,15-17H2,1-4H3,(H,25,27)/b18-14+/t21-/m1/s1
InChIKeyXOFLBUQMDFAOQG-IYYMRFBLSA-N
XLogP4.64
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 51356831
tert-butyl N-[(2R)-1-(4-phenylmethoxyphenyl)but-3-en-2-yl]carbamate
CID 51357113
methyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 69415648
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
tert-butyl N-[(2R)-3,4-dihydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamate
CID 51357391
[(1S,3R)-3-methylcyclohexyl] (E,4S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenylmethoxyphenyl)pent-2-enoate
CID 155452149
(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butanoic acid
CID 51357665
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15517726
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
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
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 15659549
tert-butyl N-[1-[ethyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639728

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate (CID 54576618) is tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate is C/C(=C\[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)OC(C)(C)C)CO.
What is the InChIKey of tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate?
The InChIKey is XOFLBUQMDFAOQG-IYYMRFBLSA-N. The full InChI is InChI=1S/C24H31NO4/c1-18(16-26)14-21(25-23(27)29-24(2,3)4)15-19-10-12-22(13-11-19)28-17-20-8-6-5-7-9-20/h5-14,21,26H,15-17H2,1-4H3,(H,25,27)/b18-14+/t21-/m1/s1.
What are the key properties of tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-5-hydroxy-4-methyl-1-(4-phenylmethoxyphenyl)pent-3-en-2-yl]carbamate is sourced from PubChem (CID 54576618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).