tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate

C21H32N2O4S — CID 91003873

IUPACtert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate
SMILESCSC(=NC(=O)OC(C)(C)C)N(CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4S/c1-20(2,3)26-18(24)22-17(28-7)23(19(25)27-21(4,5)6)15-11-14-16-12-9-8-10-13-16/h8-10,12-13H,11,14-15H2,1-7H3
InChIKeyFATLYYPAWDDZCC-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.51
Rot. Bonds4

About tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate (PubChem CID 91003873) has the molecular formula C21H32N2O4S and a molecular weight of 408.56 g/mol. Its IUPAC name is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate
PubChem CID91003873
Molecular FormulaC21H32N2O4S
Molecular Weight408.56 g/mol
Exact Mass408.21
IUPAC Nametert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate
SMILESCSC(=NC(=O)OC(C)(C)C)N(CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H32N2O4S/c1-20(2,3)26-18(24)22-17(28-7)23(19(25)27-21(4,5)6)15-11-14-16-12-9-8-10-13-16/h8-10,12-13H,11,14-15H2,1-7H3
InChIKeyFATLYYPAWDDZCC-UHFFFAOYSA-N
XLogP5.51
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(chlorosulfonylmethyl)-N-(3-phenylpropyl)carbamate
CID 22475482
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-[[3-(aminomethyl)phenyl]methyl]-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 57187830
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-(4-ethylphenyl)-N-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 68781592
tert-butyl N-(2-hydroxyethyl)-N-[3-(2-phenylethoxy)propyl]carbamate
CID 68958557
tert-butyl 3-phenylpropyl carbonate
CID 24789021
tert-butyl 2-[4-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]sulfanylphenyl]acetate
CID 86592657
tert-butyl (NZ)-N-[methylsulfanyl-(phenylcarbamoylamino)methylidene]carbamate
CID 166498705
tert-butyl N-(2-hydroxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 67024101

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate?
The IUPAC name of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate (CID 91003873) is tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate is CSC(=NC(=O)OC(C)(C)C)N(CCCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate?
The InChIKey is FATLYYPAWDDZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4S/c1-20(2,3)26-18(24)22-17(28-7)23(19(25)27-21(4,5)6)15-11-14-16-12-9-8-10-13-16/h8-10,12-13H,11,14-15H2,1-7H3.
What are the key properties of tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate?
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate has a molecular weight of 408.56 g/mol, XLogP of 5.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-methylsulfanylcarbonimidoyl]-N-(3-phenylpropyl)carbamate is sourced from PubChem (CID 91003873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).