tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate

C20H29NO5 — CID 57055042

IUPACtert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C=O)OC1CCCCO1
InChIInChI=1S/C20H29NO5/c1-20(2,3)26-19(23)21-16(13-15-9-5-4-6-10-15)17(14-22)25-18-11-7-8-12-24-18/h4-6,9-10,14,16-18H,7-8,11-13H2,1-3H3,(H,21,23)/t16-,17+,18?/m0/s1
InChIKeySMRZOJCDPQWZJM-MYFVLZFPSA-N
MW363.45 g/mol
LogP3.23
Rot. Bonds7

About tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate (PubChem CID 57055042) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
PubChem CID57055042
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Nametert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C=O)OC1CCCCO1
InChIInChI=1S/C20H29NO5/c1-20(2,3)26-19(23)21-16(13-15-9-5-4-6-10-15)17(14-22)25-18-11-7-8-12-24-18/h4-6,9-10,14,16-18H,7-8,11-13H2,1-3H3,(H,21,23)/t16-,17+,18?/m0/s1
InChIKeySMRZOJCDPQWZJM-MYFVLZFPSA-N
XLogP3.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-4-phenylbutan-2-yl] acetate;ozone
CID 157273392
(2S,3R)-3-acetamido-N-methoxy-N-methyl-2-(oxan-2-yloxy)-4-phenylbutanamide
CID 14678933
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
cis-(1R,2S)-2-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]cyclohexane-1-carboxylic acid
CID 70058423
tert-butyl N-[(2S,3R)-3-hydroxy-4-(oxan-4-ylmethylamino)-1-phenylbutan-2-yl]carbamate
CID 69428367
tert-butyl N-[(2S,3R)-4-[(2S)-2-ethenylcyclohexyl]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 70047550
tert-butyl N-(2-phenyl-1-trimethylsilylethyl)carbamate
CID 22399693
tert-butyl N-[(1R)-1-(1,3-dioxolan-2-yl)-2-phenylethyl]carbamate
CID 170874039
(3S)-5-methyl-2-(oxan-2-yloxy)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 18633321
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
tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;tert-butyl N-[(1R)-1-[(2S)-oxiran-2-yl]-2-phenylethyl]carbamate
CID 160649461
tert-butyl N-[(2S)-3-fluoro-1-phenylpent-4-en-2-yl]carbamate
CID 102278751

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate (CID 57055042) is tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](C=O)OC1CCCCO1.
What is the InChIKey of tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate?
The InChIKey is SMRZOJCDPQWZJM-MYFVLZFPSA-N. The full InChI is InChI=1S/C20H29NO5/c1-20(2,3)26-19(23)21-16(13-15-9-5-4-6-10-15)17(14-22)25-18-11-7-8-12-24-18/h4-6,9-10,14,16-18H,7-8,11-13H2,1-3H3,(H,21,23)/t16-,17+,18?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate has a molecular weight of 363.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-3-(oxan-2-yloxy)-4-oxo-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 57055042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).