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

C8H10N2O4 — CID 69471072

IUPAC2-methyl-2-(pyrrol-1-ylamino)propanedioic acid
SMILESCC(Nn1cccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O4/c1-8(6(11)12,7(13)14)9-10-4-2-3-5-10/h2-5,9H,1H3,(H,11,12)(H,13,14)
InChIKeyGTXXXXFRMXRXTD-UHFFFAOYSA-N
MW198.18 g/mol
LogP-0.04
Rot. Bonds4

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

2-methyl-2-(pyrrol-1-ylamino)propanedioic acid (PubChem CID 69471072) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-methyl-2-(pyrrol-1-ylamino)propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(pyrrol-1-ylamino)propanedioic acid
PubChem CID69471072
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name2-methyl-2-(pyrrol-1-ylamino)propanedioic acid
SMILESCC(Nn1cccc1)(C(=O)O)C(=O)O
InChIInChI=1S/C8H10N2O4/c1-8(6(11)12,7(13)14)9-10-4-2-3-5-10/h2-5,9H,1H3,(H,11,12)(H,13,14)
InChIKeyGTXXXXFRMXRXTD-UHFFFAOYSA-N
XLogP-0.04
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.04
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-methyl-2-(pyrrol-1-ylamino)propanedioic acid?
The IUPAC name of 2-methyl-2-(pyrrol-1-ylamino)propanedioic acid (CID 69471072) is 2-methyl-2-(pyrrol-1-ylamino)propanedioic acid.
What is the SMILES notation for 2-methyl-2-(pyrrol-1-ylamino)propanedioic acid?
The canonical SMILES for 2-methyl-2-(pyrrol-1-ylamino)propanedioic acid is CC(Nn1cccc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(pyrrol-1-ylamino)propanedioic acid?
The InChIKey is GTXXXXFRMXRXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-8(6(11)12,7(13)14)9-10-4-2-3-5-10/h2-5,9H,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-methyl-2-(pyrrol-1-ylamino)propanedioic acid?
2-methyl-2-(pyrrol-1-ylamino)propanedioic acid has a molecular weight of 198.18 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(pyrrol-1-ylamino)propanedioic acid is sourced from PubChem (CID 69471072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).