tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate

C27H30N2O3S — CID 154720775

IUPACtert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate
SMILESCN(C(=O)[C@H](Sc1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O3S/c1-27(2,3)32-26(31)28-23(20-14-8-5-9-15-20)24(33-22-18-12-7-13-19-22)25(30)29(4)21-16-10-6-11-17-21/h5-19,23-24H,1-4H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyVQVVIXPHVZRFTJ-DNQXCXABSA-N
MW462.62 g/mol
LogP6.08
Rot. Bonds7

About tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate

tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate (PubChem CID 154720775) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate
PubChem CID154720775
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC Nametert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate
SMILESCN(C(=O)[C@H](Sc1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30N2O3S/c1-27(2,3)32-26(31)28-23(20-14-8-5-9-15-20)24(33-22-18-12-7-13-19-22)25(30)29(4)21-16-10-6-11-17-21/h5-19,23-24H,1-4H3,(H,28,31)/t23-,24-/m1/s1
InChIKeyVQVVIXPHVZRFTJ-DNQXCXABSA-N
XLogP6.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(sec-butyl)-2-({4-[(phenylthio)methyl]benzoyl}amino)benzamide
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N-Cyclohexyl-2-phenyl-2-[phenyl-(2-thiophen-3-yl-acetyl)-amino]-acetamide
CID 3215268
N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide
CID 16061015
N-[4-[(2S)-2-[7-oxo-4-(2-phenylethyl)-1,4-diazepan-1-yl]-2-phenylethyl]sulfanylphenyl]acetamide
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N-[4-[(2S)-2-[(5S)-5-amino-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide
CID 53315620
2-({4-[(phenylthio)methyl]benzoyl}amino)-N-propylbenzamide
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N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-2-phenyl-2-phenylsulfanylacetamide
CID 25161619
N-[4-[(2S)-2-[(5S)-5-methyl-2-oxoazepan-1-yl]-3-phenylpropyl]sulfanylphenyl]acetamide
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N-(4-acetamidophenyl)-2-phenyl-2-phenylsulfanylacetamide
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N,2-diphenyl-2-(phenylsulfanyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate (CID 154720775) is tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate is CN(C(=O)[C@H](Sc1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate?
The InChIKey is VQVVIXPHVZRFTJ-DNQXCXABSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-27(2,3)32-26(31)28-23(20-14-8-5-9-15-20)24(33-22-18-12-7-13-19-22)25(30)29(4)21-16-10-6-11-17-21/h5-19,23-24H,1-4H3,(H,28,31)/t23-,24-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate?
tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate has a molecular weight of 462.62 g/mol, XLogP of 6.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-3-(N-methylanilino)-3-oxo-1-phenyl-2-phenylsulfanylpropyl]carbamate is sourced from PubChem (CID 154720775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).