tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate

C18H28N2O3S — CID 86935295

IUPACtert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
SMILESCC(CSc1ccccc1)C(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3S/c1-14(13-24-15-9-7-6-8-10-15)16(21)19-11-12-20(5)17(22)23-18(2,3)4/h6-10,14H,11-13H2,1-5H3,(H,19,21)
InChIKeyXNJNISBELDXAFC-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.40
Rot. Bonds7

About tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate (PubChem CID 86935295) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
PubChem CID86935295
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Nametert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate
SMILESCC(CSc1ccccc1)C(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O3S/c1-14(13-24-15-9-7-6-8-10-15)16(21)19-11-12-20(5)17(22)23-18(2,3)4/h6-10,14H,11-13H2,1-5H3,(H,19,21)
InChIKeyXNJNISBELDXAFC-UHFFFAOYSA-N
XLogP3.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111665115
tert-butyl N-[2-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109409688
N-[(2-tert-butyloxan-3-yl)methyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86971606
tert-butyl N-[2-[[(2R,5R)-5-(butylamino)-4-oxo-6-tritylsulfanyl-2-(tritylsulfanylmethyl)hexanoyl]amino]ethyl]-N-methylcarbamate
CID 167626826
2-methyl-N-[(2-methylphenyl)methyl]-3-phenylsulfanylpropanamide
CID 86933457
2-methyl-N-[2-(methylamino)propyl]-3-phenylsulfanylpropanamide;hydrochloride
CID 120830198
tert-butyl N-methyl-N-[2-(1-pyridin-4-ylethylamino)ethyl]carbamate
CID 103882830
tert-butyl N-methyl-N-(4-methyl-5-oxo-5-phenylpentyl)carbamate
CID 143215309
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109409475
tert-butyl N-(2-hydroxypropyl)-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 107257059
tert-butyl N-methyl-N-[2-(1-pyridin-3-ylethylcarbamoylamino)ethyl]carbamate
CID 56827108
tert-butyl N-[2-[benzoyl(methyl)amino]ethyl]carbamate
CID 167260960

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate (CID 86935295) is tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate is CC(CSc1ccccc1)C(=O)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate?
The InChIKey is XNJNISBELDXAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-14(13-24-15-9-7-6-8-10-15)16(21)19-11-12-20(5)17(22)23-18(2,3)4/h6-10,14H,11-13H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate has a molecular weight of 352.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[(2-methyl-3-phenylsulfanylpropanoyl)amino]ethyl]carbamate is sourced from PubChem (CID 86935295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).