tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate

C13H27N3O4 — CID 129251458

IUPACtert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate
SMILESCC(CNC(=O)OCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O4/c1-10(16-12(18)20-13(2,3)4)9-15-11(17)19-8-6-5-7-14/h10H,5-9,14H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyDYBSELFPOADASS-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.36
Rot. Bonds7

About tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate

tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate (PubChem CID 129251458) has the molecular formula C13H27N3O4 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate
PubChem CID129251458
Molecular FormulaC13H27N3O4
Molecular Weight289.38 g/mol
Exact Mass289.20
IUPAC Nametert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate
SMILESCC(CNC(=O)OCCCCN)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N3O4/c1-10(16-12(18)20-13(2,3)4)9-15-11(17)19-8-6-5-7-14/h10H,5-9,14H2,1-4H3,(H,15,17)(H,16,18)
InChIKeyDYBSELFPOADASS-UHFFFAOYSA-N
XLogP1.36
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.36
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

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tert-butyl N-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-ylamino]propan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate (CID 129251458) is tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate is CC(CNC(=O)OCCCCN)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate?
The InChIKey is DYBSELFPOADASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O4/c1-10(16-12(18)20-13(2,3)4)9-15-11(17)19-8-6-5-7-14/h10H,5-9,14H2,1-4H3,(H,15,17)(H,16,18).
What are the key properties of tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate?
tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate has a molecular weight of 289.38 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-aminobutoxycarbonylamino)propan-2-yl]carbamate is sourced from PubChem (CID 129251458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).