(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C23H17F4NO5 — CID 71422155

IUPAC(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H17F4NO5/c24-16-5-11-18(12-6-16)32-17-9-3-15(4-10-17)21(29)28-20(22(30)31)13-14-1-7-19(8-2-14)33-23(25,26)27/h1-12,20H,13H2,(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyQVNUHUQGWMBJFI-FQEVSTJZSA-N
MW463.38 g/mol
LogP4.94
Rot. Bonds8

About (2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 71422155) has the molecular formula C23H17F4NO5 and a molecular weight of 463.38 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID71422155
Molecular FormulaC23H17F4NO5
Molecular Weight463.38 g/mol
Exact Mass463.10
IUPAC Name(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C23H17F4NO5/c24-16-5-11-18(12-6-16)32-17-9-3-15(4-10-17)21(29)28-20(22(30)31)13-14-1-7-19(8-2-14)33-23(25,26)27/h1-12,20H,13H2,(H,28,29)(H,30,31)/t20-/m0/s1
InChIKeyQVNUHUQGWMBJFI-FQEVSTJZSA-N
XLogP4.94
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 69018610
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
(2S)-2-[[4-(trifluoromethoxy)benzoyl]amino]hexanoic acid
CID 120614931
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 146137220
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoyl]amino]propanoate
CID 11180979
(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[(4-formylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 177498272
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 71422155) is (2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of (2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is QVNUHUQGWMBJFI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H17F4NO5/c24-16-5-11-18(12-6-16)32-17-9-3-15(4-10-17)21(29)28-20(22(30)31)13-14-1-7-19(8-2-14)33-23(25,26)27/h1-12,20H,13H2,(H,28,29)(H,30,31)/t20-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 463.38 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 71422155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).