2-(pyrrol-1-ylamino)propanedioic acid

C7H8N2O4 — CID 69472469

IUPAC2-(pyrrol-1-ylamino)propanedioic acid
SMILESO=C(O)C(Nn1cccc1)C(=O)O
InChIInChI=1S/C7H8N2O4/c10-6(11)5(7(12)13)8-9-3-1-2-4-9/h1-5,8H,(H,10,11)(H,12,13)
InChIKeyADWWKQJIGYMXJC-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.43
Rot. Bonds4

About 2-(pyrrol-1-ylamino)propanedioic acid

2-(pyrrol-1-ylamino)propanedioic acid (PubChem CID 69472469) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is 2-(pyrrol-1-ylamino)propanedioic acid.

Molecular Properties

Compound Name2-(pyrrol-1-ylamino)propanedioic acid
PubChem CID69472469
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Name2-(pyrrol-1-ylamino)propanedioic acid
SMILESO=C(O)C(Nn1cccc1)C(=O)O
InChIInChI=1S/C7H8N2O4/c10-6(11)5(7(12)13)8-9-3-1-2-4-9/h1-5,8H,(H,10,11)(H,12,13)
InChIKeyADWWKQJIGYMXJC-UHFFFAOYSA-N
XLogP-0.43
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(pyrrol-1-ylamino)propanedioic acid?
The IUPAC name of 2-(pyrrol-1-ylamino)propanedioic acid (CID 69472469) is 2-(pyrrol-1-ylamino)propanedioic acid.
What is the SMILES notation for 2-(pyrrol-1-ylamino)propanedioic acid?
The canonical SMILES for 2-(pyrrol-1-ylamino)propanedioic acid is O=C(O)C(Nn1cccc1)C(=O)O.
What is the InChIKey of 2-(pyrrol-1-ylamino)propanedioic acid?
The InChIKey is ADWWKQJIGYMXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c10-6(11)5(7(12)13)8-9-3-1-2-4-9/h1-5,8H,(H,10,11)(H,12,13).
What are the key properties of 2-(pyrrol-1-ylamino)propanedioic acid?
2-(pyrrol-1-ylamino)propanedioic acid has a molecular weight of 184.15 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrol-1-ylamino)propanedioic acid is sourced from PubChem (CID 69472469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).