4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid

C20H21F2NO4 — CID 119201407

IUPAC4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)CCc1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C20H21F2NO4/c21-20(22)27-16-9-6-14(7-10-16)8-12-18(24)23-17(11-13-19(25)26)15-4-2-1-3-5-15/h1-7,9-10,17,20H,8,11-13H2,(H,23,24)(H,25,26)
InChIKeyDRYBQGDFRTYWRL-UHFFFAOYSA-N
MW377.39 g/mol
LogP3.94
Rot. Bonds10

About 4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid

4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid (PubChem CID 119201407) has the molecular formula C20H21F2NO4 and a molecular weight of 377.39 g/mol. Its IUPAC name is 4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid
PubChem CID119201407
Molecular FormulaC20H21F2NO4
Molecular Weight377.39 g/mol
Exact Mass377.14
IUPAC Name4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid
SMILESO=C(O)CCC(NC(=O)CCc1ccc(OC(F)F)cc1)c1ccccc1
InChIInChI=1S/C20H21F2NO4/c21-20(22)27-16-9-6-14(7-10-16)8-12-18(24)23-17(11-13-19(25)26)15-4-2-1-3-5-15/h1-7,9-10,17,20H,8,11-13H2,(H,23,24)(H,25,26)
InChIKeyDRYBQGDFRTYWRL-UHFFFAOYSA-N
XLogP3.94
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(difluoromethoxy)phenyl]-N-(1-phenylbutyl)propanamide
CID 112814215
4-[3-(4-methoxyphenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201187
4-[3-(4-fluorophenyl)propanoylamino]-4-phenylbutanoic acid
CID 119201110
4-[3-(4-ethoxyphenyl)propanoylamino]-4-phenylbutanoic acid
CID 119200943
N-benzyl-3-[4-(difluoromethoxy)phenyl]propanamide
CID 86922848
2-[3-[4-(difluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119225804
N-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-phenylpropanamide
CID 111424772
N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502657
4-(3-ethoxypropanoylamino)-4-phenylbutanoic acid
CID 62589345
N-[(2S)-1-aminopropan-2-yl]-3-[4-(difluoromethoxy)phenyl]propanamide
CID 120507742
4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid
CID 119201149
4-[(2-aminoacetyl)amino]-4-phenylbutanoic acid
CID 61161871

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid?
The IUPAC name of 4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid (CID 119201407) is 4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid.
What is the SMILES notation for 4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid?
The canonical SMILES for 4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid is O=C(O)CCC(NC(=O)CCc1ccc(OC(F)F)cc1)c1ccccc1.
What is the InChIKey of 4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid?
The InChIKey is DRYBQGDFRTYWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4/c21-20(22)27-16-9-6-14(7-10-16)8-12-18(24)23-17(11-13-19(25)26)15-4-2-1-3-5-15/h1-7,9-10,17,20H,8,11-13H2,(H,23,24)(H,25,26).
What are the key properties of 4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid?
4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid has a molecular weight of 377.39 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(difluoromethoxy)phenyl]propanoylamino]-4-phenylbutanoic acid is sourced from PubChem (CID 119201407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).