3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid

C11H16N4O3 — CID 43466426

IUPAC3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESN#CCCN(CCC#N)C(=O)CNCCC(=O)O
InChIInChI=1S/C11H16N4O3/c12-4-1-7-15(8-2-5-13)10(16)9-14-6-3-11(17)18/h14H,1-3,6-9H2,(H,17,18)
InChIKeyRIALLNOHQYMFNR-UHFFFAOYSA-N
MW252.27 g/mol
LogP-0.29
Rot. Bonds9

About 3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid

3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid (PubChem CID 43466426) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid
PubChem CID43466426
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid
SMILESN#CCCN(CCC#N)C(=O)CNCCC(=O)O
InChIInChI=1S/C11H16N4O3/c12-4-1-7-15(8-2-5-13)10(16)9-14-6-3-11(17)18/h14H,1-3,6-9H2,(H,17,18)
InChIKeyRIALLNOHQYMFNR-UHFFFAOYSA-N
XLogP-0.29
TPSA117.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid (CID 43466426) is 3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid is N#CCCN(CCC#N)C(=O)CNCCC(=O)O.
What is the InChIKey of 3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is RIALLNOHQYMFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O3/c12-4-1-7-15(8-2-5-13)10(16)9-14-6-3-11(17)18/h14H,1-3,6-9H2,(H,17,18).
What are the key properties of 3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid?
3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 252.27 g/mol, XLogP of -0.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[bis(2-cyanoethyl)amino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 43466426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).