tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate

C21H31N3O4S — CID 170705426

IUPACtert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate
SMILESC=C(C)S/C(=N\C)NC(=O)Cc1cccc(OCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H31N3O4S/c1-15(2)29-19(22-6)24-18(25)14-16-9-7-10-17(13-16)27-12-8-11-23-20(26)28-21(3,4)5/h7,9-10,13H,1,8,11-12,14H2,2-6H3,(H,23,26)(H,22,24,25)
InChIKeyBVNIFMAPTONXDK-UHFFFAOYSA-N
MW421.56 g/mol
LogP3.89
Rot. Bonds8

About tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate

tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate (PubChem CID 170705426) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate
PubChem CID170705426
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Nametert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate
SMILESC=C(C)S/C(=N\C)NC(=O)Cc1cccc(OCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H31N3O4S/c1-15(2)29-19(22-6)24-18(25)14-16-9-7-10-17(13-16)27-12-8-11-23-20(26)28-21(3,4)5/h7,9-10,13H,1,8,11-12,14H2,2-6H3,(H,23,26)(H,22,24,25)
InChIKeyBVNIFMAPTONXDK-UHFFFAOYSA-N
XLogP3.89
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

Analyze tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate (CID 170705426) is tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate is C=C(C)S/C(=N\C)NC(=O)Cc1cccc(OCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate?
The InChIKey is BVNIFMAPTONXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-15(2)29-19(22-6)24-18(25)14-16-9-7-10-17(13-16)27-12-8-11-23-20(26)28-21(3,4)5/h7,9-10,13H,1,8,11-12,14H2,2-6H3,(H,23,26)(H,22,24,25).
What are the key properties of tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate?
tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate has a molecular weight of 421.56 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[2-[(N-methyl-C-prop-1-en-2-ylsulfanylcarbonimidoyl)amino]-2-oxoethyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 170705426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).