tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C17H28N2O5S — CID 171621705

IUPACtert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=[S@](C)(=O)Cc1cc(N)cc(OCCCCO)c1
InChIInChI=1S/C17H28N2O5S/c1-17(2,3)24-16(21)19-25(4,22)12-13-9-14(18)11-15(10-13)23-8-6-5-7-20/h9-11,20H,5-8,12,18H2,1-4H3/t25-/m1/s1
InChIKeyIPSJQFXQELOIRW-RUZDIDTESA-N
MW372.49 g/mol
LogP2.95
Rot. Bonds7

About tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 171621705) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID171621705
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Nametert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESCC(C)(C)OC(=O)N=[S@](C)(=O)Cc1cc(N)cc(OCCCCO)c1
InChIInChI=1S/C17H28N2O5S/c1-17(2,3)24-16(21)19-25(4,22)12-13-9-14(18)11-15(10-13)23-8-6-5-7-20/h9-11,20H,5-8,12,18H2,1-4H3/t25-/m1/s1
InChIKeyIPSJQFXQELOIRW-RUZDIDTESA-N
XLogP2.95
TPSA111.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 171621705) is tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is CC(C)(C)OC(=O)N=[S@](C)(=O)Cc1cc(N)cc(OCCCCO)c1.
What is the InChIKey of tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is IPSJQFXQELOIRW-RUZDIDTESA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-17(2,3)24-16(21)19-25(4,22)12-13-9-14(18)11-15(10-13)23-8-6-5-7-20/h9-11,20H,5-8,12,18H2,1-4H3/t25-/m1/s1.
What are the key properties of tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 372.49 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-amino-5-(4-hydroxybutoxy)phenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 171621705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).