2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate

C13H25N3O5 — CID 4223405

IUPAC2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate
SMILESCOCCCNC(=O)C(CC(N)=O)NC(=O)OCC(C)C
InChIInChI=1S/C13H25N3O5/c1-9(2)8-21-13(19)16-10(7-11(14)17)12(18)15-5-4-6-20-3/h9-10H,4-8H2,1-3H3,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyLNEXBKWEZZMVJU-UHFFFAOYSA-N
MW303.36 g/mol
LogP-0.23
Rot. Bonds10

About 2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate

2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate (PubChem CID 4223405) has the molecular formula C13H25N3O5 and a molecular weight of 303.36 g/mol. Its IUPAC name is 2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate
PubChem CID4223405
Molecular FormulaC13H25N3O5
Molecular Weight303.36 g/mol
Exact Mass303.18
IUPAC Name2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate
SMILESCOCCCNC(=O)C(CC(N)=O)NC(=O)OCC(C)C
InChIInChI=1S/C13H25N3O5/c1-9(2)8-21-13(19)16-10(7-11(14)17)12(18)15-5-4-6-20-3/h9-10H,4-8H2,1-3H3,(H2,14,17)(H,15,18)(H,16,19)
InChIKeyLNEXBKWEZZMVJU-UHFFFAOYSA-N
XLogP-0.23
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-0.23
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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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate (CID 4223405) is 2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate is COCCCNC(=O)C(CC(N)=O)NC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is LNEXBKWEZZMVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O5/c1-9(2)8-21-13(19)16-10(7-11(14)17)12(18)15-5-4-6-20-3/h9-10H,4-8H2,1-3H3,(H2,14,17)(H,15,18)(H,16,19).
What are the key properties of 2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate?
2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 303.36 g/mol, XLogP of -0.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-amino-1-(3-methoxypropylamino)-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 4223405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).