(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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Related Compounds

(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
2,3-dimethyl-4-(1-methylimidazol-4-yl)butanoic acid
CID 90756906
(2S)-3-(1-methylimidazol-4-yl)-2-(trideuteriomethylamino)propanoic acid
CID 126739603
(2R)-2-hydroxy-3-(1-methyltriazol-4-yl)propanoic acid
CID 124681337
(3S)-3-(dimethylamino)-4-(1-methylimidazol-4-yl)butan-2-one
CID 58332246
(2R)-3-(1-methylimidazol-4-yl)-2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]propanoic acid
CID 166310406
(2S)-2-amino-3-[1-(trideuteriomethyl)imidazol-4-yl]propanoic acid
CID 71309270
(2S)-3-(1-methylimidazol-4-yl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 23660010
ethane;2-methyl-N-[(1-methylimidazol-4-yl)methyl]propanamide
CID 176932121
ethyl 2-(methylamino)-3-(1-methylimidazol-4-yl)propanoate
CID 123403856
4-(1-methylimidazol-4-yl)butan-2-ol
CID 130509414
(2S)-N-chloro-1-(1-methylimidazol-4-yl)propan-2-amine
CID 88999055

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).