tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate

C27H29NO3S — CID 87841982

IUPACtert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](S)(C=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO3S/c1-25(2,3)31-24(30)28-26(32,20-29)19-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,32H,19H2,1-3H3,(H,28,30)/t26-/m1/s1
InChIKeyGZDULWNQNLIERR-AREMUKBSSA-N
MW447.60 g/mol
LogP5.76
Rot. Bonds7

About tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate

tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate (PubChem CID 87841982) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate
PubChem CID87841982
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Nametert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](S)(C=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO3S/c1-25(2,3)31-24(30)28-26(32,20-29)19-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,32H,19H2,1-3H3,(H,28,30)/t26-/m1/s1
InChIKeyGZDULWNQNLIERR-AREMUKBSSA-N
XLogP5.76
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-phenylbutanoate
CID 21357710
tert-butyl N-[1-(ethylamino)-1-oxo-2-phenylpropan-2-yl]carbamate
CID 102563275
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 101134565
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 15384695
3-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]-4,4,4-triphenyl-1-sulfanylbutyl]amino]pentanoic acid
CID 18997157
tert-butyl N-[1-[3-(hydroxymethyl)phenyl]-1-phenylethyl]carbamate
CID 69174431
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
methoxymethylbenzene;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoic acid
CID 91476409
tert-butyl N-[(1R)-1-dimethoxyphosphoryl-1-phenylethyl]carbamate
CID 122225403
tert-butyl N-[(2S)-1-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-oxo-2-phenylpropan-2-yl]carbamate
CID 58718555
tert-butyl N-[1-[benzoylcarbamoyl(sulfanyl)amino]-2-methylpropan-2-yl]carbamate
CID 87243386
2,3-diethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 174602962

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate (CID 87841982) is tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@](S)(C=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate?
The InChIKey is GZDULWNQNLIERR-AREMUKBSSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-25(2,3)31-24(30)28-26(32,20-29)19-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,20,32H,19H2,1-3H3,(H,28,30)/t26-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate has a molecular weight of 447.60 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxo-4,4,4-triphenyl-2-sulfanylbutan-2-yl]carbamate is sourced from PubChem (CID 87841982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).