tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate

C25H42N2O3 — CID 123581312

IUPACtert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate
SMILESCCCCCCCCC(C)c1ccc(CCC(NC(=O)OC(C)(C)C)C(N)=O)cc1
InChIInChI=1S/C25H42N2O3/c1-6-7-8-9-10-11-12-19(2)21-16-13-20(14-17-21)15-18-22(23(26)28)27-24(29)30-25(3,4)5/h13-14,16-17,19,22H,6-12,15,18H2,1-5H3,(H2,26,28)(H,27,29)
InChIKeyMSNASSRUDPNGRB-UHFFFAOYSA-N
MW418.62 g/mol
LogP5.85
Rot. Bonds13

About tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate (PubChem CID 123581312) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate
PubChem CID123581312
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Nametert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate
SMILESCCCCCCCCC(C)c1ccc(CCC(NC(=O)OC(C)(C)C)C(N)=O)cc1
InChIInChI=1S/C25H42N2O3/c1-6-7-8-9-10-11-12-19(2)21-16-13-20(14-17-21)15-18-22(23(26)28)27-24(29)30-25(3,4)5/h13-14,16-17,19,22H,6-12,15,18H2,1-5H3,(H2,26,28)(H,27,29)
InChIKeyMSNASSRUDPNGRB-UHFFFAOYSA-N
XLogP5.85
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate (CID 123581312) is tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate is CCCCCCCCC(C)c1ccc(CCC(NC(=O)OC(C)(C)C)C(N)=O)cc1.
What is the InChIKey of tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate?
The InChIKey is MSNASSRUDPNGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O3/c1-6-7-8-9-10-11-12-19(2)21-16-13-20(14-17-21)15-18-22(23(26)28)27-24(29)30-25(3,4)5/h13-14,16-17,19,22H,6-12,15,18H2,1-5H3,(H2,26,28)(H,27,29).
What are the key properties of tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate has a molecular weight of 418.62 g/mol, XLogP of 5.85, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-amino-4-(4-decan-2-ylphenyl)-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 123581312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).