(2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid

C8H11N3O3 — CID 82399109

IUPAC(2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid
SMILESCc1nccn1C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-5-10-2-3-11(5)7(12)4-6(9)8(13)14/h2-3,6H,4,9H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyHRYBQWPCBKXZAU-LURJTMIESA-N
MW197.19 g/mol
LogP-0.37
Rot. Bonds3

About (2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid

(2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid (PubChem CID 82399109) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid
PubChem CID82399109
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid
SMILESCc1nccn1C(=O)C[C@H](N)C(=O)O
InChIInChI=1S/C8H11N3O3/c1-5-10-2-3-11(5)7(12)4-6(9)8(13)14/h2-3,6H,4,9H2,1H3,(H,13,14)/t6-/m0/s1
InChIKeyHRYBQWPCBKXZAU-LURJTMIESA-N
XLogP-0.37
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid (CID 82399109) is (2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid is Cc1nccn1C(=O)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid?
The InChIKey is HRYBQWPCBKXZAU-LURJTMIESA-N. The full InChI is InChI=1S/C8H11N3O3/c1-5-10-2-3-11(5)7(12)4-6(9)8(13)14/h2-3,6H,4,9H2,1H3,(H,13,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid?
(2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-methylimidazol-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 82399109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).