3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid

C14H17N3O2 — CID 117402110

IUPAC3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
SMILESCn1ccnc1Cc1ccc(C(CN)C(=O)O)cc1
InChIInChI=1S/C14H17N3O2/c1-17-7-6-16-13(17)8-10-2-4-11(5-3-10)12(9-15)14(18)19/h2-7,12H,8-9,15H2,1H3,(H,18,19)
InChIKeyNWTCFXBTBMWXSS-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.14
Rot. Bonds5

About 3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid

3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid (PubChem CID 117402110) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
PubChem CID117402110
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
SMILESCn1ccnc1Cc1ccc(C(CN)C(=O)O)cc1
InChIInChI=1S/C14H17N3O2/c1-17-7-6-16-13(17)8-10-2-4-11(5-3-10)12(9-15)14(18)19/h2-7,12H,8-9,15H2,1H3,(H,18,19)
InChIKeyNWTCFXBTBMWXSS-UHFFFAOYSA-N
XLogP1.14
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-methylimidazol-2-yl)-2-phenylpropanoic acid
CID 81008633
3-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid
CID 117362604
1-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propan-1-one
CID 79737632
2-[(4-chlorophenyl)methyl]-1-methylimidazole
CID 143713939
[4-[(1-methylimidazol-2-yl)methyl]phenyl]methanesulfonyl chloride
CID 117458507
2-methyl-3-[4-[(1-methylimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166253435
2-(aminomethyl)-N-[(1-methylimidazol-2-yl)methyl]-3-phenylpropanamide
CID 63293627
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
3-[(4-methyl-3-oxopyrazin-2-yl)amino]-2-phenylpropanoic acid
CID 62940771
3-amino-2-methyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
CID 63293672
3-amino-2-[4-(2-hydroxypropan-2-yl)phenyl]propanoic acid
CID 117116162
1-[2-chloro-4-[(1-methylimidazol-2-yl)methyl]phenyl]ethanamine
CID 82783395

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid (CID 117402110) is 3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid is Cn1ccnc1Cc1ccc(C(CN)C(=O)O)cc1.
What is the InChIKey of 3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid?
The InChIKey is NWTCFXBTBMWXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-7-6-16-13(17)8-10-2-4-11(5-3-10)12(9-15)14(18)19/h2-7,12H,8-9,15H2,1H3,(H,18,19).
What are the key properties of 3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid?
3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 259.31 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-[(1-methylimidazol-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 117402110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).