3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate

C16H19N3O4 — CID 3502698

IUPAC3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate
SMILESCOc1ccc(C(=O)CC[NH2+]C(Cc2cnc[nH]2)C(=O)[O-])cc1
InChIInChI=1S/C16H19N3O4/c1-23-13-4-2-11(3-5-13)15(20)6-7-18-14(16(21)22)8-12-9-17-10-19-12/h2-5,9-10,14,18H,6-8H2,1H3,(H,17,19)(H,21,22)
InChIKeyONICDOKEWAWLCC-UHFFFAOYSA-N
MW317.35 g/mol
LogP-1.08
Rot. Bonds9

About 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate

3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate (PubChem CID 3502698) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate
PubChem CID3502698
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate
SMILESCOc1ccc(C(=O)CC[NH2+]C(Cc2cnc[nH]2)C(=O)[O-])cc1
InChIInChI=1S/C16H19N3O4/c1-23-13-4-2-11(3-5-13)15(20)6-7-18-14(16(21)22)8-12-9-17-10-19-12/h2-5,9-10,14,18H,6-8H2,1H3,(H,17,19)(H,21,22)
InChIKeyONICDOKEWAWLCC-UHFFFAOYSA-N
XLogP-1.08
TPSA111.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate with MolForge

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Related Compounds

(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]-methylazanium
CID 7020800
(2S)-2-[[3-(4-ethoxyphenyl)-3-oxopropyl]azaniumyl]propanoate
CID 2259475
3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate
CID 3684260
1-[2-(1H-imidazol-5-yl)ethyl]-3-(4-methoxyphenyl)urea
CID 65231458
1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
5-[2-(4-methoxyphenyl)ethyl]-1H-imidazole
CID 91318795
bis(2-amino-3-(1H-imidazol-5-yl)propanoate);manganese(2+)
CID 3047336
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
methyl (2S)-2-[(2-bromoacetyl)-[(4-methoxyphenyl)methyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 53305748
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate (CID 3502698) is 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate is COc1ccc(C(=O)CC[NH2+]C(Cc2cnc[nH]2)C(=O)[O-])cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate?
The InChIKey is ONICDOKEWAWLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-23-13-4-2-11(3-5-13)15(20)6-7-18-14(16(21)22)8-12-9-17-10-19-12/h2-5,9-10,14,18H,6-8H2,1H3,(H,17,19)(H,21,22).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate?
3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate has a molecular weight of 317.35 g/mol, XLogP of -1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[[3-(4-methoxyphenyl)-3-oxopropyl]azaniumyl]propanoate is sourced from PubChem (CID 3502698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).