tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate

C13H24N2O4 — CID 54132798

IUPACtert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)NCCC=O
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-8-5-4-7-11(17)14-9-6-10-16/h10H,4-9H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyDKDTWHQFQVWRIU-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.39
Rot. Bonds8

About tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate

tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate (PubChem CID 54132798) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
PubChem CID54132798
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nametert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCC(=O)NCCC=O
InChIInChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-8-5-4-7-11(17)14-9-6-10-16/h10H,4-9H2,1-3H3,(H,14,17)(H,15,18)
InChIKeyDKDTWHQFQVWRIU-UHFFFAOYSA-N
XLogP1.39
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
methyl 6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-6-oxohexanoate
CID 164886523
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836
tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]-4-oxobutanoic acid
CID 10018649
tert-butyl N-[3-[3-[4-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propylamino]butylamino]propylamino]-3-oxopropyl]carbamate
CID 10875262
tert-butyl N-[3-(6-oxohexylamino)propyl]carbamate
CID 142525218

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate?
The IUPAC name of tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate (CID 54132798) is tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate?
The canonical SMILES for tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate is CC(C)(C)OC(=O)NCCCCC(=O)NCCC=O.
What is the InChIKey of tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate?
The InChIKey is DKDTWHQFQVWRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,3)19-12(18)15-8-5-4-7-11(17)14-9-6-10-16/h10H,4-9H2,1-3H3,(H,14,17)(H,15,18).
What are the key properties of tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate?
tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate has a molecular weight of 272.34 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-oxo-5-(3-oxopropylamino)pentyl]carbamate is sourced from PubChem (CID 54132798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).