2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid

C22H25NO5 — CID 119202072

IUPAC2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1ccc(OC2CCOCC2)cc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-2-22(21(25)26,17-6-4-3-5-7-17)23-20(24)16-8-10-18(11-9-16)28-19-12-14-27-15-13-19/h3-11,19H,2,12-15H2,1H3,(H,23,24)(H,25,26)
InChIKeyKJGBPMCEVXYYOB-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.36
Rot. Bonds7

About 2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid

2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid (PubChem CID 119202072) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid
PubChem CID119202072
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid
SMILESCCC(NC(=O)c1ccc(OC2CCOCC2)cc1)(C(=O)O)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-2-22(21(25)26,17-6-4-3-5-7-17)23-20(24)16-8-10-18(11-9-16)28-19-12-14-27-15-13-19/h3-11,19H,2,12-15H2,1H3,(H,23,24)(H,25,26)
InChIKeyKJGBPMCEVXYYOB-UHFFFAOYSA-N
XLogP3.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]propanoic acid
CID 119187857
2-[[4-(cyclopropylamino)-3-nitrobenzoyl]amino]-2-phenylbutanoic acid
CID 119202056
1-[4-(oxan-4-yloxy)phenyl]ethanone
CID 61288786
3-methyl-2-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119170374
4-[[4-(oxan-4-yloxy)benzoyl]amino]butanoic acid
CID 119171028
2-[2-[[4-(oxan-4-yloxy)benzoyl]amino]ethylsulfanyl]acetic acid
CID 119242540
N-[2-(methylamino)propyl]-4-(oxan-4-yloxy)benzamide
CID 120827577
7-[[4-(oxan-4-yloxy)benzoyl]amino]heptanoic acid
CID 119227603
4-phenoxyoxane
CID 58483739
N-(3-hydroxycyclobutyl)-4-(oxan-4-yloxy)benzamide
CID 136582746
2-phenyl-2-(thiane-4-carbonylamino)butanoic acid
CID 120519058
2-[(5-ethyl-1,3-oxazole-4-carbonyl)amino]-2-phenylbutanoic acid
CID 119201948

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid?
The IUPAC name of 2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid (CID 119202072) is 2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid.
What is the SMILES notation for 2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid?
The canonical SMILES for 2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid is CCC(NC(=O)c1ccc(OC2CCOCC2)cc1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid?
The InChIKey is KJGBPMCEVXYYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-2-22(21(25)26,17-6-4-3-5-7-17)23-20(24)16-8-10-18(11-9-16)28-19-12-14-27-15-13-19/h3-11,19H,2,12-15H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid?
2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(oxan-4-yloxy)benzoyl]amino]-2-phenylbutanoic acid is sourced from PubChem (CID 119202072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).