2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid

C9H10N2O6 — CID 69471659

IUPAC2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid
SMILESO=C(O)CN(C(C(=O)O)C(=O)O)n1cccc1
InChIInChI=1S/C9H10N2O6/c12-6(13)5-11(10-3-1-2-4-10)7(8(14)15)9(16)17/h1-4,7H,5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyCKWCLUDSVXQQPO-UHFFFAOYSA-N
MW242.19 g/mol
LogP-0.95
Rot. Bonds6

About 2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid

2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid (PubChem CID 69471659) has the molecular formula C9H10N2O6 and a molecular weight of 242.19 g/mol. Its IUPAC name is 2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid.

Molecular Properties

Compound Name2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid
PubChem CID69471659
Molecular FormulaC9H10N2O6
Molecular Weight242.19 g/mol
Exact Mass242.05
IUPAC Name2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid
SMILESO=C(O)CN(C(C(=O)O)C(=O)O)n1cccc1
InChIInChI=1S/C9H10N2O6/c12-6(13)5-11(10-3-1-2-4-10)7(8(14)15)9(16)17/h1-4,7H,5H2,(H,12,13)(H,14,15)(H,16,17)
InChIKeyCKWCLUDSVXQQPO-UHFFFAOYSA-N
XLogP-0.95
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.19
LogP ≤ 5-0.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid?
The IUPAC name of 2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid (CID 69471659) is 2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid.
What is the SMILES notation for 2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid?
The canonical SMILES for 2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid is O=C(O)CN(C(C(=O)O)C(=O)O)n1cccc1.
What is the InChIKey of 2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid?
The InChIKey is CKWCLUDSVXQQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O6/c12-6(13)5-11(10-3-1-2-4-10)7(8(14)15)9(16)17/h1-4,7H,5H2,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid?
2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid has a molecular weight of 242.19 g/mol, XLogP of -0.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl(pyrrol-1-yl)amino]propanedioic acid is sourced from PubChem (CID 69471659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).