AFC001860

[object Object]
Name2-amino-3-(3-methylimidazol-4-yl)propanoic acid
Mol. formulaC7H11N3O2
CAS registry number-
Mol. weight169.1814

Representations

AFC idAFC001860
Name2-amino-3-(3-methylimidazol-4-yl)propanoic acid
IUPAC name
InChIInChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)
InChIKeyJDHILDINMRGULE-UHFFFAOYSA-N
Canonical SMILES (CDK)CN1C=NC=C1C[C@H](C(=O)[O-])[NH3+]
Deep SMILESCNC=NC=C5C[C@H]C=O)[O-]))[NH3+]
Murcko Frameworkn1cc[nH]c1

Molecular Properties

Total atom number12
Heavy atom number12
Bond count12
Number of carbons7
Minimal number of rings1
Maximal number of rings1

Molecular Descriptors

Alogp-3.6
Alogp212.99
Apol 24.5587
Bpol 15.9213
EccentricConnectivityIndexDescriptor 117
FmfDescriptor 0.4167
Fsp3 0.4286
FragmentComplexityDescriptor 397.05
PetitjeanNumber 0
LipinskiRuleOf5Failures 0
WienerPathNumber
Xlogp -0.906
ZagrebIndex 56
TopoPSA 83.37

Cross References

DatabaseExternal link
KEGG
ChEBI
PubChem
HMDB
FooDB

Synonyms

3-methylhistidine