(2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid

C9H12N2O4 — CID 67801595

IUPAC(2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)C(=O)On1ccnc1
InChIInChI=1S/C9H12N2O4/c1-6(2)7(8(12)13)9(14)15-11-4-3-10-5-11/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyWVFASVXAQDRIME-ZETCQYMHSA-N
MW212.21 g/mol
LogP0.20
Rot. Bonds4

About (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid

(2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid (PubChem CID 67801595) has the molecular formula C9H12N2O4 and a molecular weight of 212.21 g/mol. Its IUPAC name is (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid
PubChem CID67801595
Molecular FormulaC9H12N2O4
Molecular Weight212.21 g/mol
Exact Mass212.08
IUPAC Name(2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)C(=O)On1ccnc1
InChIInChI=1S/C9H12N2O4/c1-6(2)7(8(12)13)9(14)15-11-4-3-10-5-11/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyWVFASVXAQDRIME-ZETCQYMHSA-N
XLogP0.20
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

imidazol-1-yl 2-butylhexanoate
CID 174655317
ethyl imidazol-1-yl carbonate
CID 174735954
4-imidazol-1-yloxybutanoic acid
CID 175506459
2-imidazol-1-ylpropanoic acid
CID 16788764
imidazol-1-yl pyrrolidine-1-carboxylate
CID 175327814
imidazol-1-yl tetradecanoate
CID 175546759
imidazol-1-yl hexanoate;iron
CID 175419360
imidazol-1-yl heptanoate
CID 175410491
imidazol-1-yl but-3-enoate
CID 174567712
carbonic acid;1-propan-2-ylimidazole
CID 175084414
azane;imidazol-1-yl pyridine-3-carboxylate
CID 175403064
5-imidazol-1-yloxypentanoic acid
CID 3613715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid (CID 67801595) is (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)C(=O)On1ccnc1.
What is the InChIKey of (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid?
The InChIKey is WVFASVXAQDRIME-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-6(2)7(8(12)13)9(14)15-11-4-3-10-5-11/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid?
(2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid has a molecular weight of 212.21 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-imidazol-1-yloxycarbonyl-3-methylbutanoic acid is sourced from PubChem (CID 67801595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).