(2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid

C7H10N2O3 — CID 125425063

IUPAC(2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(C[C@H](O)C(=O)O)c1
InChIInChI=1S/C7H10N2O3/c1-9-3-5(8-4-9)2-6(10)7(11)12/h3-4,6,10H,2H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyYOKZDFGULJQDFX-LURJTMIESA-N
MW170.17 g/mol
LogP-0.59
Rot. Bonds3

About (2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid

(2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid (PubChem CID 125425063) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
PubChem CID125425063
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name(2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(C[C@H](O)C(=O)O)c1
InChIInChI=1S/C7H10N2O3/c1-9-3-5(8-4-9)2-6(10)7(11)12/h3-4,6,10H,2H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyYOKZDFGULJQDFX-LURJTMIESA-N
XLogP-0.59
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid (CID 125425063) is (2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid is Cn1cnc(C[C@H](O)C(=O)O)c1.
What is the InChIKey of (2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid?
The InChIKey is YOKZDFGULJQDFX-LURJTMIESA-N. The full InChI is InChI=1S/C7H10N2O3/c1-9-3-5(8-4-9)2-6(10)7(11)12/h3-4,6,10H,2H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid?
(2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid has a molecular weight of 170.17 g/mol, XLogP of -0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 125425063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).