4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid

C20H20N2O4 — CID 119201127

IUPAC4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)CCc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C20H20N2O4/c23-18(11-12-19-22-16-8-4-5-9-17(16)26-19)21-15(10-13-20(24)25)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,21,23)(H,24,25)
InChIKeyGMGYALHXOPCJIS-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.48
Rot. Bonds8

About 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid

4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid (PubChem CID 119201127) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid
PubChem CID119201127
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)CCc1nc2ccccc2o1)c1ccccc1
InChIInChI=1S/C20H20N2O4/c23-18(11-12-19-22-16-8-4-5-9-17(16)26-19)21-15(10-13-20(24)25)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,21,23)(H,24,25)
InChIKeyGMGYALHXOPCJIS-UHFFFAOYSA-N
XLogP3.48
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzoxazol-2-yl)propanoic acid
CID 2474218
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]propanoic acid
CID 119238117
3-(1,3-benzoxazol-2-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 100510503
(2S)-2-[3-(1,3-benzoxazol-2-yl)propanoylamino]hexanoic acid
CID 120614345
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-cyclopropylacetic acid
CID 119213480
2-[4-(1,3-benzoxazol-2-yl)butyl]pentanedioic acid
CID 152770832
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
4-[3-[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]propanoylamino]-4-phenylbutanoic acid
CID 119201031
4-[3-(4-fluorophenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201110
4-[3-(4-methoxyphenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201187
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid
CID 119201844
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid?
The IUPAC name of 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid (CID 119201127) is 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid is O=C(O)CCC(NC(=O)CCc1nc2ccccc2o1)c1ccccc1.
What is the InChIKey of 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid?
The InChIKey is GMGYALHXOPCJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c23-18(11-12-19-22-16-8-4-5-9-17(16)26-19)21-15(10-13-20(24)25)14-6-2-1-3-7-14/h1-9,15H,10-13H2,(H,21,23)(H,24,25).
What are the key properties of 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid?
4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).