tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate

C24H29NO6 — CID 134833630

IUPACtert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COC(=O)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H29NO6/c1-24(2,3)31-23(27)25-19-16-30-22(26)21(29-15-18-12-8-5-9-13-18)20(19)28-14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,25,27)/t19-,20-,21-/m0/s1
InChIKeyHGKGXRFZNHACBS-ACRUOGEOSA-N
MW427.50 g/mol
LogP3.61
Rot. Bonds7

About tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate

tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate (PubChem CID 134833630) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate
PubChem CID134833630
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Nametert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1COC(=O)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1
InChIInChI=1S/C24H29NO6/c1-24(2,3)31-23(27)25-19-16-30-22(26)21(29-15-18-12-8-5-9-13-18)20(19)28-14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,25,27)/t19-,20-,21-/m0/s1
InChIKeyHGKGXRFZNHACBS-ACRUOGEOSA-N
XLogP3.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Diethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylmethoxybutan-2-yl]propanedioate
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dimethyl (2S,4R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pentanedioate
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1-(2-(Benzyloxy)-1-methyl-2-oxoethyl) 4-tert-butyl 2-((tert-butoxycarbonyl)amino)succinate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate (CID 134833630) is tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1COC(=O)[C@@H](OCc2ccccc2)[C@H]1OCc1ccccc1.
What is the InChIKey of tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate?
The InChIKey is HGKGXRFZNHACBS-ACRUOGEOSA-N. The full InChI is InChI=1S/C24H29NO6/c1-24(2,3)31-23(27)25-19-16-30-22(26)21(29-15-18-12-8-5-9-13-18)20(19)28-14-17-10-6-4-7-11-17/h4-13,19-21H,14-16H2,1-3H3,(H,25,27)/t19-,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate?
tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S,5S)-6-oxo-4,5-bis(phenylmethoxy)oxan-3-yl]carbamate is sourced from PubChem (CID 134833630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).