[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone

C17H23NO8 — CID 157273392

IUPAC[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone
SMILESCC(=O)O[C@@H](C=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.O=[O+][O-]
InChIInChI=1S/C17H23NO5.O3/c1-12(20)22-15(11-19)14(10-13-8-6-5-7-9-13)18-16(21)23-17(2,3)4;1-3-2/h5-9,11,14-15H,10H2,1-4H3,(H,18,21);/t14-,15-;/m0./s1
InChIKeyAYUMEMIEIWSDCN-YYLIZZNMSA-N
MW369.37 g/mol
LogP1.13
Rot. Bonds6

About [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone

[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone (PubChem CID 157273392) has the molecular formula C17H23NO8 and a molecular weight of 369.37 g/mol. Its IUPAC name is [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone.

Molecular Properties

Compound Name[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone
PubChem CID157273392
Molecular FormulaC17H23NO8
Molecular Weight369.37 g/mol
Exact Mass369.14
IUPAC Name[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone
SMILESCC(=O)O[C@@H](C=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.O=[O+][O-]
InChIInChI=1S/C17H23NO5.O3/c1-12(20)22-15(11-19)14(10-13-8-6-5-7-9-13)18-16(21)23-17(2,3)4;1-3-2/h5-9,11,14-15H,10H2,1-4H3,(H,18,21);/t14-,15-;/m0./s1
InChIKeyAYUMEMIEIWSDCN-YYLIZZNMSA-N
XLogP1.13
TPSA133.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E,4S,5R)-4-acetyloxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylhex-2-enoate
CID 11059124
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
tert-butyl N-[(2S)-3-hydroxy-4-methyl-1-phenylpent-4-en-2-yl]carbamate
CID 11150475
[(3R,4R)-5-(4-methoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-1-en-3-yl] acetate
CID 57341496
tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
CID 57055042
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
(3S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 170895505
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-1-(2H-tetrazol-5-yl)propyl] acetate
CID 155764886
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone?
The IUPAC name of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone (CID 157273392) is [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone.
What is the SMILES notation for [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone?
The canonical SMILES for [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone is CC(=O)O[C@@H](C=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.O=[O+][O-].
What is the InChIKey of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone?
The InChIKey is AYUMEMIEIWSDCN-YYLIZZNMSA-N. The full InChI is InChI=1S/C17H23NO5.O3/c1-12(20)22-15(11-19)14(10-13-8-6-5-7-9-13)18-16(21)23-17(2,3)4;1-3-2/h5-9,11,14-15H,10H2,1-4H3,(H,18,21);/t14-,15-;/m0./s1.
What are the key properties of [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone?
[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone has a molecular weight of 369.37 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone is sourced from PubChem (CID 157273392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).