tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate

C12H25N3O3 — CID 175666351

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

About tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate

tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate (PubChem CID 175666351) has the molecular formula C12H25N3O3 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
PubChem CID175666351
Molecular FormulaC12H25N3O3
Molecular Weight259.35 g/mol
Exact Mass259.19
IUPAC Nametert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCNC(=O)CCN
InChIInChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15-9-5-4-8-14-10(16)6-7-13/h4-9,13H2,1-3H3,(H,14,16)(H,15,17)
InChIKeyNYRMJCCLIVOYFI-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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Related Compounds

tert-butyl N-[6-[8-(6-aminohexanoylamino)octylamino]-6-oxohexyl]carbamate
CID 10576339
tert-butyl N-[5-(6-aminohexanoylamino)pentyl]carbamate
CID 18941878
tert-butyl N-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 166726831
tert-butyl N-[5-(butanoylamino)pentyl]carbamate
CID 90324113
tert-butyl N-[3-[(2-aminoacetyl)amino]propyl]carbamate
CID 23591745
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
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-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
CID 54129865
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate (CID 175666351) is tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate is CC(C)(C)OC(=O)NCCCCNC(=O)CCN.
What is the InChIKey of tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate?
The InChIKey is NYRMJCCLIVOYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O3/c1-12(2,3)18-11(17)15-9-5-4-8-14-10(16)6-7-13/h4-9,13H2,1-3H3,(H,14,16)(H,15,17).
What are the key properties of tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate?
tert-butyl N-[4-(3-aminopropanoylamino)butyl]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-[4-(3-aminopropanoylamino)butyl]carbamate is sourced from PubChem (CID 175666351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).