3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid

C7H9N3O3 — CID 90769472

IUPAC3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid
SMILESNC(=O)C(Cn1ccnc1)C(=O)O
InChIInChI=1S/C7H9N3O3/c8-6(11)5(7(12)13)3-10-2-1-9-4-10/h1-2,4-5H,3H2,(H2,8,11)(H,12,13)
InChIKeySIKOMNZKANPMHP-UHFFFAOYSA-N
MW183.17 g/mol
LogP-0.93
Rot. Bonds4

About 3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid

3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid (PubChem CID 90769472) has the molecular formula C7H9N3O3 and a molecular weight of 183.17 g/mol. Its IUPAC name is 3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid
PubChem CID90769472
Molecular FormulaC7H9N3O3
Molecular Weight183.17 g/mol
Exact Mass183.06
IUPAC Name3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid
SMILESNC(=O)C(Cn1ccnc1)C(=O)O
InChIInChI=1S/C7H9N3O3/c8-6(11)5(7(12)13)3-10-2-1-9-4-10/h1-2,4-5H,3H2,(H2,8,11)(H,12,13)
InChIKeySIKOMNZKANPMHP-UHFFFAOYSA-N
XLogP-0.93
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.17
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-imidazol-1-ylpropanoic acid
CID 15018131
3,3,3-trifluoro-2-(imidazol-1-ylmethyl)propanethioamide
CID 103368882
(2R)-4-amino-2-(1-imidazol-1-ylpropan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107826844
2-imidazol-1-ylethylurea
CID 61061185
3-amino-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylidenepropanamide
CID 61482794
2-(1-imidazol-1-ylpropan-2-ylamino)-2-oxoacetic acid
CID 61480681
3-imidazol-1-ylpropanamide;hydrate
CID 70092717
3-imidazol-1-yl-2,2-dimethylpropanoic acid
CID 59815669
2-amino-N-(1-imidazol-1-ylpropan-2-yl)propanamide
CID 43695457
3-imidazol-1-ylpropylurea
CID 22179621
[(2R)-1-imidazol-1-ylpropan-2-yl] acetate
CID 124636711
methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate
CID 66173138

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid (CID 90769472) is 3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid is NC(=O)C(Cn1ccnc1)C(=O)O.
What is the InChIKey of 3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid?
The InChIKey is SIKOMNZKANPMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O3/c8-6(11)5(7(12)13)3-10-2-1-9-4-10/h1-2,4-5H,3H2,(H2,8,11)(H,12,13).
What are the key properties of 3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid?
3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid has a molecular weight of 183.17 g/mol, XLogP of -0.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(imidazol-1-ylmethyl)-3-oxopropanoic acid is sourced from PubChem (CID 90769472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).