2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid

C10H16N2O8 — CID 23422619

IUPAC2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid
SMILESCC(NC(C(=O)O)C(=O)O)C(C)NC(C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O8/c1-3(11-5(7(13)14)8(15)16)4(2)12-6(9(17)18)10(19)20/h3-6,11-12H,1-2H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyLSKJFOKVRSDFMD-UHFFFAOYSA-N
MW292.24 g/mol
LogP-1.98
Rot. Bonds9

About 2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid

2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid (PubChem CID 23422619) has the molecular formula C10H16N2O8 and a molecular weight of 292.24 g/mol. Its IUPAC name is 2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid.

Molecular Properties

Compound Name2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid
PubChem CID23422619
Molecular FormulaC10H16N2O8
Molecular Weight292.24 g/mol
Exact Mass292.09
IUPAC Name2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid
SMILESCC(NC(C(=O)O)C(=O)O)C(C)NC(C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O8/c1-3(11-5(7(13)14)8(15)16)4(2)12-6(9(17)18)10(19)20/h3-6,11-12H,1-2H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
InChIKeyLSKJFOKVRSDFMD-UHFFFAOYSA-N
XLogP-1.98
TPSA173.26 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.24
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid?
The IUPAC name of 2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid (CID 23422619) is 2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid.
What is the SMILES notation for 2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid?
The canonical SMILES for 2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid is CC(NC(C(=O)O)C(=O)O)C(C)NC(C(=O)O)C(=O)O.
What is the InChIKey of 2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid?
The InChIKey is LSKJFOKVRSDFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O8/c1-3(11-5(7(13)14)8(15)16)4(2)12-6(9(17)18)10(19)20/h3-6,11-12H,1-2H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid?
2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid has a molecular weight of 292.24 g/mol, XLogP of -1.98, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dicarboxymethylamino)butan-2-ylamino]propanedioic acid is sourced from PubChem (CID 23422619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).