2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid

C11H21N3O4 — CID 123867674

IUPAC2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid
SMILESCCCNC(=O)CNC(NC(=O)CCC)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-5-8(15)14-10(11(17)18)13-7-9(16)12-6-4-2/h10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15)(H,17,18)
InChIKeyHWTVKPSGDQGKSN-UHFFFAOYSA-N
MW259.31 g/mol
LogP-0.57
Rot. Bonds9

About 2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid

2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid (PubChem CID 123867674) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid
PubChem CID123867674
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid
SMILESCCCNC(=O)CNC(NC(=O)CCC)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-5-8(15)14-10(11(17)18)13-7-9(16)12-6-4-2/h10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15)(H,17,18)
InChIKeyHWTVKPSGDQGKSN-UHFFFAOYSA-N
XLogP-0.57
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-0.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid (CID 123867674) is 2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid is CCCNC(=O)CNC(NC(=O)CCC)C(=O)O.
What is the InChIKey of 2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid?
The InChIKey is HWTVKPSGDQGKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-3-5-8(15)14-10(11(17)18)13-7-9(16)12-6-4-2/h10,13H,3-7H2,1-2H3,(H,12,16)(H,14,15)(H,17,18).
What are the key properties of 2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid?
2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid has a molecular weight of 259.31 g/mol, XLogP of -0.57, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butanoylamino)-2-[[2-oxo-2-(propylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 123867674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).