2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid

C12H14N4O2 — CID 115003804

IUPAC2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid
SMILESCc1cnn(-c2ccc(CC(N)C(=O)O)cc2)n1
InChIInChI=1S/C12H14N4O2/c1-8-7-14-16(15-8)10-4-2-9(3-5-10)6-11(13)12(17)18/h2-5,7,11H,6,13H2,1H3,(H,17,18)
InChIKeyBMGZKMPXRRATEO-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.53
Rot. Bonds4

About 2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid

2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid (PubChem CID 115003804) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid
PubChem CID115003804
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid
SMILESCc1cnn(-c2ccc(CC(N)C(=O)O)cc2)n1
InChIInChI=1S/C12H14N4O2/c1-8-7-14-16(15-8)10-4-2-9(3-5-10)6-11(13)12(17)18/h2-5,7,11H,6,13H2,1H3,(H,17,18)
InChIKeyBMGZKMPXRRATEO-UHFFFAOYSA-N
XLogP0.53
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-(6-methyl-3-pyridinyl)propanoic acid
CID 55295343
2-amino-3-(4-methylphenyl)propanoic acid;hydrobromide
CID 172898206
sodium;(2S)-2-amino-3-(4-methylphenyl)propanoic acid;hydroxide
CID 160538956
2-amino-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 13406788
(2S)-2-amino-3-(4-ethylphenyl)propanoic acid
CID 13406785
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2-amino-3-phenylpropanoic acid;ethane
CID 161384193
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
2-amino-3-phenylpropanoic acid;ethane
CID 91596942
3-amino-2-[3-(4-methyltriazol-2-yl)phenyl]propanoic acid
CID 115003805

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid (CID 115003804) is 2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid is Cc1cnn(-c2ccc(CC(N)C(=O)O)cc2)n1.
What is the InChIKey of 2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid?
The InChIKey is BMGZKMPXRRATEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-7-14-16(15-8)10-4-2-9(3-5-10)6-11(13)12(17)18/h2-5,7,11H,6,13H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid?
2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-methyltriazol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 115003804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).