tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate

C19H31NO3S — CID 86633795

IUPACtert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate
SMILESC[C@@H](CN(CCSCCCO)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H31NO3S/c1-16(17-9-6-5-7-10-17)15-20(11-14-24-13-8-12-21)18(22)23-19(2,3)4/h5-7,9-10,16,21H,8,11-15H2,1-4H3/t16-/m0/s1
InChIKeyYXXSSZQEHNHXML-INIZCTEOSA-N
MW353.53 g/mol
LogP4.14
Rot. Bonds9

About tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate

tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate (PubChem CID 86633795) has the molecular formula C19H31NO3S and a molecular weight of 353.53 g/mol. Its IUPAC name is tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate
PubChem CID86633795
Molecular FormulaC19H31NO3S
Molecular Weight353.53 g/mol
Exact Mass353.20
IUPAC Nametert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate
SMILESC[C@@H](CN(CCSCCCO)C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C19H31NO3S/c1-16(17-9-6-5-7-10-17)15-20(11-14-24-13-8-12-21)18(22)23-19(2,3)4/h5-7,9-10,16,21H,8,11-15H2,1-4H3/t16-/m0/s1
InChIKeyYXXSSZQEHNHXML-INIZCTEOSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[3-(2-oxoethylsulfanyl)propyl]-N-(2-phenylpropyl)carbamate
CID 86633804
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
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-hydroxypropyl)-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 107257059
(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid
CID 163856742
tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
CID 59153322
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-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-benzyl-N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 102250627

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate (CID 86633795) is tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate is C[C@@H](CN(CCSCCCO)C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate?
The InChIKey is YXXSSZQEHNHXML-INIZCTEOSA-N. The full InChI is InChI=1S/C19H31NO3S/c1-16(17-9-6-5-7-10-17)15-20(11-14-24-13-8-12-21)18(22)23-19(2,3)4/h5-7,9-10,16,21H,8,11-15H2,1-4H3/t16-/m0/s1.
What are the key properties of tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate?
tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate has a molecular weight of 353.53 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate is sourced from PubChem (CID 86633795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).