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

C7H11N3O3 — CID 130598586

IUPAC2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(C(O)C(N)C(=O)O)c1
InChIInChI=1S/C7H11N3O3/c1-10-2-4(9-3-10)6(11)5(8)7(12)13/h2-3,5-6,11H,8H2,1H3,(H,12,13)
InChIKeyOHESQABKCICXAB-UHFFFAOYSA-N
MW185.18 g/mol
LogP-1.13
Rot. Bonds3

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

2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid (PubChem CID 130598586) has the molecular formula C7H11N3O3 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
PubChem CID130598586
Molecular FormulaC7H11N3O3
Molecular Weight185.18 g/mol
Exact Mass185.08
IUPAC Name2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid
SMILESCn1cnc(C(O)C(N)C(=O)O)c1
InChIInChI=1S/C7H11N3O3/c1-10-2-4(9-3-10)6(11)5(8)7(12)13/h2-3,5-6,11H,8H2,1H3,(H,12,13)
InChIKeyOHESQABKCICXAB-UHFFFAOYSA-N
XLogP-1.13
TPSA101.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(1-methylimidazol-4-yl)propan-1-ol
CID 130598579
1-(1-methylimidazol-4-yl)propane-1,2-diol
CID 130508965
ethyl 2,3-dihydroxy-3-(1-methylimidazol-4-yl)propanoate
CID 171867145
(1S)-1-(1-methylimidazol-4-yl)ethanamine
CID 96637865
(1R)-1-(1-methylimidazol-4-yl)ethanamine;dihydrochloride
CID 162341661
3-methyl-1-(1-methylimidazol-4-yl)but-2-en-1-amine
CID 107976194
2-(1-methylimidazol-4-yl)-2-(4-propan-2-ylpiperazin-1-yl)acetic acid
CID 84742959
4-chloro-1-(1-methylimidazol-4-yl)butane-1,2-diol
CID 171894848
2-cyclopropyl-1-(1-methylimidazol-4-yl)propan-1-ol
CID 130509808
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
2-amino-3-(3-tert-butyl-1-methylpyrazol-4-yl)-3-hydroxypropanoic acid
CID 83088962
(1R)-2,2,2-trifluoro-1-(1-methylimidazol-4-yl)ethanol
CID 130508957

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid?
The IUPAC name of 2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid (CID 130598586) is 2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid?
The canonical SMILES for 2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid is Cn1cnc(C(O)C(N)C(=O)O)c1.
What is the InChIKey of 2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid?
The InChIKey is OHESQABKCICXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O3/c1-10-2-4(9-3-10)6(11)5(8)7(12)13/h2-3,5-6,11H,8H2,1H3,(H,12,13).
What are the key properties of 2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid?
2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid has a molecular weight of 185.18 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-hydroxy-3-(1-methylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 130598586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).