tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate

C15H31N3O4 — CID 107443050

IUPACtert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate
SMILESCOCCNC(C(N)=O)C(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H31N3O4/c1-10(2)11(9-18-14(20)22-15(3,4)5)12(13(16)19)17-7-8-21-6/h10-12,17H,7-9H2,1-6H3,(H2,16,19)(H,18,20)
InChIKeyFOIFITKVTJUCPV-UHFFFAOYSA-N
MW317.43 g/mol
LogP0.87
Rot. Bonds9

About tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate

tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate (PubChem CID 107443050) has the molecular formula C15H31N3O4 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate
PubChem CID107443050
Molecular FormulaC15H31N3O4
Molecular Weight317.43 g/mol
Exact Mass317.23
IUPAC Nametert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate
SMILESCOCCNC(C(N)=O)C(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C15H31N3O4/c1-10(2)11(9-18-14(20)22-15(3,4)5)12(13(16)19)17-7-8-21-6/h10-12,17H,7-9H2,1-6H3,(H2,16,19)(H,18,20)
InChIKeyFOIFITKVTJUCPV-UHFFFAOYSA-N
XLogP0.87
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-amino-3-(ethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate
CID 107443031
tert-butyl N-[2-(2-methoxyethylamino)propyl]carbamate
CID 103386968
2-(2-methoxyethylamino)-3-methylpentanamide
CID 62541337
tert-butyl N-[2-[[3-(2-methoxyethylamino)-3-oxopropyl]amino]propyl]carbamate
CID 103390878
tert-butyl N-[3-amino-2-(2-methylpropylamino)-3-oxopropyl]carbamate
CID 102730720
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538
tert-butyl N-[2-[[1-(2-methoxyethylamino)-1-oxopropan-2-yl]amino]propyl]carbamate
CID 103390858
methyl 3-methyl-2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]butanoate
CID 107441353
tert-butyl N-[1-(2-methoxyethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 110407612
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
tert-butyl N-[2-(2,2-dimethoxyethylamino)-3-methylbutyl]carbamate
CID 107254177
tert-butyl N-[2-[[[2-(2-methoxyethylamino)-2-oxoethyl]amino]methyl]-3-methylbutyl]carbamate
CID 107442662

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate (CID 107443050) is tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate is COCCNC(C(N)=O)C(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate?
The InChIKey is FOIFITKVTJUCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O4/c1-10(2)11(9-18-14(20)22-15(3,4)5)12(13(16)19)17-7-8-21-6/h10-12,17H,7-9H2,1-6H3,(H2,16,19)(H,18,20).
What are the key properties of tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate?
tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate has a molecular weight of 317.43 g/mol, XLogP of 0.87, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate is sourced from PubChem (CID 107443050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).