methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate

C14H29N3O3 — CID 118653709

IUPACmethyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate
SMILESCOC(=O)C(CCCCN)CC(=O)C(N)CCCCN
InChIInChI=1S/C14H29N3O3/c1-20-14(19)11(6-2-4-8-15)10-13(18)12(17)7-3-5-9-16/h11-12H,2-10,15-17H2,1H3
InChIKeyZZUCYTZWKMGJAA-UHFFFAOYSA-N
MW287.40 g/mol
LogP0.32
Rot. Bonds12

About methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate

methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate (PubChem CID 118653709) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate.

Molecular Properties

Compound Namemethyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate
PubChem CID118653709
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Namemethyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate
SMILESCOC(=O)C(CCCCN)CC(=O)C(N)CCCCN
InChIInChI=1S/C14H29N3O3/c1-20-14(19)11(6-2-4-8-15)10-13(18)12(17)7-3-5-9-16/h11-12H,2-10,15-17H2,1H3
InChIKeyZZUCYTZWKMGJAA-UHFFFAOYSA-N
XLogP0.32
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate
CID 173196777
isocyanic acid;methyl (2S)-2,6-diaminohexanoate
CID 87836343
methyl 2,6-diaminohexanoate;prop-1-yne
CID 144623204
isocyanic acid;methyl 2,6-diaminohexanoate
CID 174893945
ethane;methyl 2,5-diaminopentanoate
CID 142442335
(2S)-2,6-diamino-N-(methoxymethyl)hexanamide
CID 166782111
5-amino-2-(4-aminobutyl)-4-oxohexanoic acid
CID 158959458
tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
(3R)-3,7-diamino-1-(2-oxopropylamino)heptan-2-one
CID 166782161
(2S)-2,6-diamino-N-[2-[[(2S)-2,6-diaminohexanoyl]amino]ethyl]hexanamide
CID 57079658
ethyl (2R)-2,6-diaminohexanoate
CID 7018921
(5S)-5,9-diamino-2-benzyl-4-oxononanoic acid
CID 14542143

Frequently Asked Questions

What is the IUPAC name of methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate?
The IUPAC name of methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate (CID 118653709) is methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate.
What is the SMILES notation for methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate?
The canonical SMILES for methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate is COC(=O)C(CCCCN)CC(=O)C(N)CCCCN.
What is the InChIKey of methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate?
The InChIKey is ZZUCYTZWKMGJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-20-14(19)11(6-2-4-8-15)10-13(18)12(17)7-3-5-9-16/h11-12H,2-10,15-17H2,1H3.
What are the key properties of methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate?
methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate has a molecular weight of 287.40 g/mol, XLogP of 0.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate is sourced from PubChem (CID 118653709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).