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

C20H20N2O4 — CID 119201844

IUPAC2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)CCc1nc2ccccc2o1)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H20N2O4/c1-2-20(19(24)25,14-8-4-3-5-9-14)22-17(23)12-13-18-21-15-10-6-7-11-16(15)26-18/h3-11H,2,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyJKJPGYKLYOQXMS-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.27
Rot. Bonds7

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

2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid (PubChem CID 119201844) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid
PubChem CID119201844
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)CCc1nc2ccccc2o1)(C(=O)O)c1ccccc1
InChIInChI=1S/C20H20N2O4/c1-2-20(19(24)25,14-8-4-3-5-9-14)22-17(23)12-13-18-21-15-10-6-7-11-16(15)26-18/h3-11H,2,12-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyJKJPGYKLYOQXMS-UHFFFAOYSA-N
XLogP3.27
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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
4-[3-(1,3-benzoxazol-2-yl)propanoylamino]-4-phenylbutanoic acid
CID 119201127
3-(1,3-benzoxazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 43471005
2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-phenylbutanoic acid
CID 119202071
tert-butyl 3-(1,3-benzoxazol-2-yl)propanoate
CID 10263988
3-(1,3-benzoxazol-2-yl)-N-(2-fluorophenyl)propanamide
CID 9403814
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-cyclopropylacetic acid
CID 119213480
3-(1,3-benzoxazol-2-yl)-N'-(4-ethoxyphenyl)sulfonylpropanehydrazide
CID 9427644
4-[3-(1,3-benzoxazol-2-yl)propanoyl-methylamino]butanoic acid
CID 119172919

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid (CID 119201844) is 2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid is CCC(NC(=O)CCc1nc2ccccc2o1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid?
The InChIKey is JKJPGYKLYOQXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-20(19(24)25,14-8-4-3-5-9-14)22-17(23)12-13-18-21-15-10-6-7-11-16(15)26-18/h3-11H,2,12-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid?
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid is sourced from PubChem (CID 119201844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).