tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate

C19H29NO3S — CID 86633804

IUPACtert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate
SMILESCC(CN(CCCSCC=O)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H29NO3S/c1-16(17-9-6-5-7-10-17)15-20(11-8-13-24-14-12-21)18(22)23-19(2,3)4/h5-7,9-10,12,16H,8,11,13-15H2,1-4H3
InChIKeyMPHQASFDJHLQLV-UHFFFAOYSA-N
MW351.51 g/mol
LogP4.35
Rot. Bonds9

About tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate

tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate (PubChem CID 86633804) has the molecular formula C19H29NO3S and a molecular weight of 351.51 g/mol. Its IUPAC name is tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate
PubChem CID86633804
Molecular FormulaC19H29NO3S
Molecular Weight351.51 g/mol
Exact Mass351.19
IUPAC Nametert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate
SMILESCC(CN(CCCSCC=O)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H29NO3S/c1-16(17-9-6-5-7-10-17)15-20(11-8-13-24-14-12-21)18(22)23-19(2,3)4/h5-7,9-10,12,16H,8,11,13-15H2,1-4H3
InChIKeyMPHQASFDJHLQLV-UHFFFAOYSA-N
XLogP4.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.51
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(3-oxopropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate
CID 86633796
tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate
CID 86633795
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl N,N-bis(3-oxo-1-phenylpropyl)carbamate
CID 87661307
tert-butyl N-(2-hydroxypropyl)-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 107257059
tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
CID 46867527
tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
CID 46867526
tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
CID 59153322
(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid
CID 163856742
tert-butyl N-[3-(3,3-diphenylpropylcarbamothioylamino)propyl]-N-[7-[3-(3,3-diphenylpropylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptyl]carbamate
CID 46867399
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627
tert-butyl N-ethyl-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 103716862

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate (CID 86633804) is tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate is CC(CN(CCCSCC=O)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate?
The InChIKey is MPHQASFDJHLQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO3S/c1-16(17-9-6-5-7-10-17)15-20(11-8-13-24-14-12-21)18(22)23-19(2,3)4/h5-7,9-10,12,16H,8,11,13-15H2,1-4H3.
What are the key properties of tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate?
tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate has a molecular weight of 351.51 g/mol, XLogP of 4.35, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate is sourced from PubChem (CID 86633804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).