ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate

C24H50N4O4 — CID 19360445

IUPACditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate
SMILESCC(C)(C)OC(=O)C(N)(CCCNCCCCCCNCCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C24H50N4O4/c1-22(2,3)31-20(29)24(26,21(30)32-23(4,5)6)14-13-19-28-17-11-8-7-10-16-27-18-12-9-15-25/h27-28H,7-19,25-26H2,1-6H3
InChIKeyGTHFWCJETIRUPG-UHFFFAOYSA-N
MW458.69 g/mol
LogP2.63
Rot. Bonds17

About ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate

ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate (PubChem CID 19360445) has the molecular formula C24H50N4O4 and a molecular weight of 458.69 g/mol. Its IUPAC name is ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate.

Molecular Properties

Compound Nameditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate
PubChem CID19360445
Molecular FormulaC24H50N4O4
Molecular Weight458.69 g/mol
Exact Mass458.38
IUPAC Nameditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate
SMILESCC(C)(C)OC(=O)C(N)(CCCNCCCCCCNCCCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C24H50N4O4/c1-22(2,3)31-20(29)24(26,21(30)32-23(4,5)6)14-13-19-28-17-11-8-7-10-16-27-18-12-9-15-25/h27-28H,7-19,25-26H2,1-6H3
InChIKeyGTHFWCJETIRUPG-UHFFFAOYSA-N
XLogP2.63
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434
2,6-diamino-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 19969154
tert-butyl (2S)-2,5-diamino-2-methylpentanoate
CID 54077962
(2S)-2,6-diamino-2-(1-deuterio-2-methylpropan-2-yl)oxycarbonylhexanoic acid
CID 141461632
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
tert-butyl 14-(3-aminopropylamino)-5-oxotetradecanoate
CID 58260359
[6-(3-aminopropylamino)-2-methylhexan-2-yl] carbamate
CID 175180105
3-O-tert-butyl 1-O-ethyl 2-amino-2-butylpropanedioate
CID 141145438
tert-butyl N-[13-(3-aminopropylamino)-4-oxotridecyl]carbamate
CID 58260342
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
N'-(2-aminoethyl)-4,4-dimethylheptane-1,7-diamine
CID 57136754
tert-butyl N-[9-amino-4-(5-aminopentyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]nonyl]carbamate
CID 57208248

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate?
The IUPAC name of ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate (CID 19360445) is ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate.
What is the SMILES notation for ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate?
The canonical SMILES for ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate is CC(C)(C)OC(=O)C(N)(CCCNCCCCCCNCCCCN)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate?
The InChIKey is GTHFWCJETIRUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N4O4/c1-22(2,3)31-20(29)24(26,21(30)32-23(4,5)6)14-13-19-28-17-11-8-7-10-16-27-18-12-9-15-25/h27-28H,7-19,25-26H2,1-6H3.
What are the key properties of ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate?
ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate has a molecular weight of 458.69 g/mol, XLogP of 2.63, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-amino-2-[3-[6-(4-aminobutylamino)hexylamino]propyl]propanedioate is sourced from PubChem (CID 19360445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).