tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate

C27H29NO3S — CID 67752238

IUPACtert-butyl N-(3-tritylsulfanylpropanoyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO3S/c1-26(2,3)31-25(30)28-24(29)19-20-32-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,19-20H2,1-3H3,(H,28,29,30)
InChIKeyGPTGOZHJRKGGME-UHFFFAOYSA-N
MW447.60 g/mol
LogP6.15
Rot. Bonds7

About tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate

tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate (PubChem CID 67752238) has the molecular formula C27H29NO3S and a molecular weight of 447.60 g/mol. Its IUPAC name is tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-tritylsulfanylpropanoyl)carbamate
PubChem CID67752238
Molecular FormulaC27H29NO3S
Molecular Weight447.60 g/mol
Exact Mass447.19
IUPAC Nametert-butyl N-(3-tritylsulfanylpropanoyl)carbamate
SMILESCC(C)(C)OC(=O)NC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H29NO3S/c1-26(2,3)31-25(30)28-24(29)19-20-32-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,19-20H2,1-3H3,(H,28,29,30)
InChIKeyGPTGOZHJRKGGME-UHFFFAOYSA-N
XLogP6.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-2-amino-3-tritylsulfanylpropanoyl]carbamate
CID 57173848
tert-butyl N-[(2R)-2-(1-aminoethylamino)-3-tritylsulfanylpropanoyl]carbamate
CID 66858791
tert-butyl 2-(2-tritylsulfanylethyl)pyrrolidine-1-carboxylate
CID 164875537
dichloromethane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-tritylsulfanylpropanoic acid
CID 174509557
tert-butyl (3S)-3-hydroxy-7-tritylsulfanylhept-4-enoate
CID 154375895
ethyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-tritylsulfanylpentanoate
CID 140775252
tert-butyl (2S)-2-amino-3-tritylsulfanylpropanoate;hydrochloride
CID 131697882
N-acetyl-2-tritylsulfanylacetamide
CID 12837901
tert-butyl N-[(Z)-2-methyl-3-tritylsulfanylprop-2-enyl]carbamate
CID 139702121
S-trityl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 175818021
tert-butyl N-(3-anilinobutanoyl)carbamate
CID 11608842
tert-butyl N-(3-phenylprop-2-enoyl)carbamate
CID 123902044

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate?
The IUPAC name of tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate (CID 67752238) is tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate?
The canonical SMILES for tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate is CC(C)(C)OC(=O)NC(=O)CCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate?
The InChIKey is GPTGOZHJRKGGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3S/c1-26(2,3)31-25(30)28-24(29)19-20-32-27(21-13-7-4-8-14-21,22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18H,19-20H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate?
tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate has a molecular weight of 447.60 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-tritylsulfanylpropanoyl)carbamate is sourced from PubChem (CID 67752238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).