4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid

C13H15N3O3 — CID 117407041

IUPAC4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1cccc(-c2c[nH]c(=O)[nH]2)c1
InChIInChI=1S/C13H15N3O3/c14-10(4-5-12(17)18)8-2-1-3-9(6-8)11-7-15-13(19)16-11/h1-3,6-7,10H,4-5,14H2,(H,17,18)(H2,15,16,19)
InChIKeyUTPCMHPPNXGABY-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.23
Rot. Bonds5

About 4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid

4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid (PubChem CID 117407041) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid
PubChem CID117407041
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1cccc(-c2c[nH]c(=O)[nH]2)c1
InChIInChI=1S/C13H15N3O3/c14-10(4-5-12(17)18)8-2-1-3-9(6-8)11-7-15-13(19)16-11/h1-3,6-7,10H,4-5,14H2,(H,17,18)(H2,15,16,19)
InChIKeyUTPCMHPPNXGABY-UHFFFAOYSA-N
XLogP1.23
TPSA111.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
CID 117323405
4-amino-4-[3-(fluoromethyl)phenyl]butanoic acid
CID 117301395
4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid
CID 117407129
4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359454
4-amino-4-(3-cyclopentylphenyl)butanoic acid
CID 117371345
6-amino-6-(2-oxo-1,3-dihydrobenzimidazol-5-yl)hexanoic acid
CID 43446952
2-aminopentanedioic acid;bicyclo[3.1.0]hexa-1(6),2,4-triene;hydrazine
CID 70434290
4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
CID 117490854
4-amino-4-(2-methyl-1,3-benzothiazol-5-yl)butanoic acid
CID 117379404
4-amino-4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)butanoic acid
CID 116525863
(3S)-3-amino-3-[3-(3-chlorophenyl)phenyl]propanoic acid
CID 135366038

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid (CID 117407041) is 4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid is NC(CCC(=O)O)c1cccc(-c2c[nH]c(=O)[nH]2)c1.
What is the InChIKey of 4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid?
The InChIKey is UTPCMHPPNXGABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-10(4-5-12(17)18)8-2-1-3-9(6-8)11-7-15-13(19)16-11/h1-3,6-7,10H,4-5,14H2,(H,17,18)(H2,15,16,19).
What are the key properties of 4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid?
4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid is sourced from PubChem (CID 117407041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).