tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate

C15H27N3O4S — CID 162769150

IUPACtert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate
SMILESCS/C(=N\C(=O)OC(C)(C)C)NC(=O)CCCCCNC(C)=O
InChIInChI=1S/C15H27N3O4S/c1-11(19)16-10-8-6-7-9-12(20)17-13(23-5)18-14(21)22-15(2,3)4/h6-10H2,1-5H3,(H,16,19)(H,17,18,20,21)
InChIKeyMILKDIINWRDRHE-UHFFFAOYSA-N
MW345.47 g/mol
LogP2.45
Rot. Bonds6

About tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate

tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate (PubChem CID 162769150) has the molecular formula C15H27N3O4S and a molecular weight of 345.47 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate
PubChem CID162769150
Molecular FormulaC15H27N3O4S
Molecular Weight345.47 g/mol
Exact Mass345.17
IUPAC Nametert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate
SMILESCS/C(=N\C(=O)OC(C)(C)C)NC(=O)CCCCCNC(C)=O
InChIInChI=1S/C15H27N3O4S/c1-11(19)16-10-8-6-7-9-12(20)17-13(23-5)18-14(21)22-15(2,3)4/h6-10H2,1-5H3,(H,16,19)(H,17,18,20,21)
InChIKeyMILKDIINWRDRHE-UHFFFAOYSA-N
XLogP2.45
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 5365171
6-acetamido-N-ethoxyhexanamide
CID 60717872
tert-butyl N-[6-[[(5Z)-5-methylhepta-1,5-dien-2-yl]amino]-6-oxohexyl]carbamate
CID 89384273
tert-butyl (NE)-N-[amino-(dodecylcarbamoylamino)methylidene]carbamate
CID 11696385
6-acetamidohexanoic acid;methane
CID 163527023
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
3-(6-acetamidohexanoylamino)-2,2-dimethylpropanoic acid
CID 81369341
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
3-(6-acetamidohexanoylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172183
N-(8-oxononyl)acetamide
CID 58114719
6-acetamido-N-propylhexanamide
CID 60654879

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate (CID 162769150) is tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate is CS/C(=N\C(=O)OC(C)(C)C)NC(=O)CCCCCNC(C)=O.
What is the InChIKey of tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate?
The InChIKey is MILKDIINWRDRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4S/c1-11(19)16-10-8-6-7-9-12(20)17-13(23-5)18-14(21)22-15(2,3)4/h6-10H2,1-5H3,(H,16,19)(H,17,18,20,21).
What are the key properties of tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate?
tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate has a molecular weight of 345.47 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[(6-acetamidohexanoylamino)-methylsulfanylmethylidene]carbamate is sourced from PubChem (CID 162769150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).