Tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate

C12H25N3O3 — CID 134129018

IUPACtert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)CCCN
InChIInChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15-9-5-8-14-10(16)6-4-7-13/h4-9,13H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyRZTVTIHLKRTBSD-UHFFFAOYSA-N
MW259.35 g/mol
LogP0.76
Rot. Bonds7

About Tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate

Tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate (PubChem CID 134129018) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate
PubChem CID134129018
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nametert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNC(=O)CCCN
InChIInChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15-9-5-8-14-10(16)6-4-7-13/h4-9,13H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyRZTVTIHLKRTBSD-UHFFFAOYSA-N
XLogP0.76
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3-(4-aminobutanoylamino)propyl]carbamate?
The IUPAC name of Tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate (CID 134129018) is tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate.
What is the SMILES notation for Tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate?
The canonical SMILES for Tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNC(=O)CCCN.
What is the InChIKey of Tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate?
The InChIKey is RZTVTIHLKRTBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15-9-5-8-14-10(16)6-4-7-13/h4-9,13H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of Tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate?
Tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 0.76, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-[3-(4-aminobutanoylamino)propyl]carbamate is sourced from PubChem (CID 134129018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).