tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate

C17H35N3O3 — CID 176967754

IUPACtert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNC(=O)C(N)CCCCN
InChIInChI=1S/C17H35N3O3/c1-17(2,3)23-15(21)11-6-4-5-9-13-20-16(22)14(19)10-7-8-12-18/h14H,4-13,18-19H2,1-3H3,(H,20,22)
InChIKeyMZAUXIZDICGOPS-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.85
Rot. Bonds12

About tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate

tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate (PubChem CID 176967754) has the molecular formula C17H35N3O3 and a molecular weight of 329.49 g/mol. Its IUPAC name is tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate.

Molecular Properties

Compound Nametert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
PubChem CID176967754
Molecular FormulaC17H35N3O3
Molecular Weight329.49 g/mol
Exact Mass329.27
IUPAC Nametert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCNC(=O)C(N)CCCCN
InChIInChI=1S/C17H35N3O3/c1-17(2,3)23-15(21)11-6-4-5-9-13-20-16(22)14(19)10-7-8-12-18/h14H,4-13,18-19H2,1-3H3,(H,20,22)
InChIKeyMZAUXIZDICGOPS-UHFFFAOYSA-N
XLogP1.85
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.85
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

2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
(2R)-2,6-diamino-N-dodecylhexanamide
CID 10663029
tert-butyl 4,8-diaminooctanoate
CID 155444691
(2S)-2,6-diamino-N-hexadecylhexanamide
CID 10595298
(2S)-2-amino-6-[[(2S,9S)-2,9,13-triamino-8-oxotridecanoyl]amino]hexanoic acid
CID 58195957
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
(2S)-2,6-diamino-N-[(5S)-5-amino-6-oxoheptyl]hexanamide
CID 89285466
2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate?
The IUPAC name of tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate (CID 176967754) is tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate.
What is the SMILES notation for tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate?
The canonical SMILES for tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate is CC(C)(C)OC(=O)CCCCCCNC(=O)C(N)CCCCN.
What is the InChIKey of tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate?
The InChIKey is MZAUXIZDICGOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3/c1-17(2,3)23-15(21)11-6-4-5-9-13-20-16(22)14(19)10-7-8-12-18/h14H,4-13,18-19H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate?
tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate has a molecular weight of 329.49 g/mol, XLogP of 1.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate is sourced from PubChem (CID 176967754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).