(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid

C8H11N3O3 — CID 22844066

IUPAC(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid
SMILESCC(=O)[C@](N)(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-5(12)8(9,7(13)14)2-6-3-10-4-11-6/h3-4H,2,9H2,1H3,(H,10,11)(H,13,14)/t8-/m1/s1
InChIKeyOQQDUMSNEFAJOO-MRVPVSSYSA-N
MW197.19 g/mol
LogP-0.68
Rot. Bonds4

About (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid

(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid (PubChem CID 22844066) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid
PubChem CID22844066
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid
SMILESCC(=O)[C@](N)(Cc1cnc[nH]1)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-5(12)8(9,7(13)14)2-6-3-10-4-11-6/h3-4H,2,9H2,1H3,(H,10,11)(H,13,14)/t8-/m1/s1
InChIKeyOQQDUMSNEFAJOO-MRVPVSSYSA-N
XLogP-0.68
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.68
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 (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid?
The IUPAC name of (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid (CID 22844066) is (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid.
What is the SMILES notation for (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid?
The canonical SMILES for (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid is CC(=O)[C@](N)(Cc1cnc[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid?
The InChIKey is OQQDUMSNEFAJOO-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5(12)8(9,7(13)14)2-6-3-10-4-11-6/h3-4H,2,9H2,1H3,(H,10,11)(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid?
(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-oxobutanoic acid is sourced from PubChem (CID 22844066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).