bis(butylamino) propanedioate

C11H22N2O4 — CID 175326420

IUPACbis(butylamino) propanedioate
SMILESCCCCNOC(=O)CC(=O)ONCCCC
InChIInChI=1S/C11H22N2O4/c1-3-5-7-12-16-10(14)9-11(15)17-13-8-6-4-2/h12-13H,3-9H2,1-2H3
InChIKeyMJMBBWDPXZHJIZ-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.07
Rot. Bonds10

About bis(butylamino) propanedioate

bis(butylamino) propanedioate (PubChem CID 175326420) has the molecular formula C11H22N2O4 and a molecular weight of 246.31 g/mol. Its IUPAC name is bis(butylamino) propanedioate.

Molecular Properties

Compound Namebis(butylamino) propanedioate
PubChem CID175326420
Molecular FormulaC11H22N2O4
Molecular Weight246.31 g/mol
Exact Mass246.16
IUPAC Namebis(butylamino) propanedioate
SMILESCCCCNOC(=O)CC(=O)ONCCCC
InChIInChI=1S/C11H22N2O4/c1-3-5-7-12-16-10(14)9-11(15)17-13-8-6-4-2/h12-13H,3-9H2,1-2H3
InChIKeyMJMBBWDPXZHJIZ-UHFFFAOYSA-N
XLogP1.07
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(hexylamino) octanoate
CID 174754807
(nonylamino) butanoate
CID 167224180
(dodecylamino) octanoate
CID 175102615
butylamino 2-methylprop-2-enoate;silver
CID 175085641
butylamino 4-iodobut-3-ynoate
CID 174857899
butylamino propanoate;carbonocyanidic acid
CID 118952804
propylamino pentanoate;hydrochloride
CID 175097669
(pentylamino) acetate
CID 87721742
[[(Z)-octadec-9-enyl]amino] hexadecanoate
CID 155150078
(2-aminoethylamino) octadecanoate
CID 87496709
1-O-[2,3-bis[[9-(butylaminooxy)-9-oxononanoyl]oxy]propyl] 9-O-[3-[7-(butylaminooxy)-7-oxoheptanoyl]oxy-2-[9-(butylaminooxy)-9-oxononanoyl]oxypropyl] nonanedioate
CID 126495744
calcium;hydride;(octadecylamino) acetate
CID 174640254

Frequently Asked Questions

What is the IUPAC name of bis(butylamino) propanedioate?
The IUPAC name of bis(butylamino) propanedioate (CID 175326420) is bis(butylamino) propanedioate.
What is the SMILES notation for bis(butylamino) propanedioate?
The canonical SMILES for bis(butylamino) propanedioate is CCCCNOC(=O)CC(=O)ONCCCC.
What is the InChIKey of bis(butylamino) propanedioate?
The InChIKey is MJMBBWDPXZHJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4/c1-3-5-7-12-16-10(14)9-11(15)17-13-8-6-4-2/h12-13H,3-9H2,1-2H3.
What are the key properties of bis(butylamino) propanedioate?
bis(butylamino) propanedioate has a molecular weight of 246.31 g/mol, XLogP of 1.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butylamino) propanedioate is sourced from PubChem (CID 175326420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).