(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid

C35H26F3NO4 — CID 58718059

IUPAC(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H26F3NO4/c36-35(37,38)29-18-14-26(15-19-29)25-10-12-28(13-11-25)33(40)39-32(34(41)42)22-23-6-8-24(9-7-23)27-16-20-31(21-17-27)43-30-4-2-1-3-5-30/h1-21,32H,22H2,(H,39,40)(H,41,42)/t32-/m0/s1
InChIKeyQEMHKBXKKQGTLA-YTTGMZPUSA-N
MW581.59 g/mol
LogP8.26
Rot. Bonds9

About (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid

(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 58718059) has the molecular formula C35H26F3NO4 and a molecular weight of 581.59 g/mol. Its IUPAC name is (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID58718059
Molecular FormulaC35H26F3NO4
Molecular Weight581.59 g/mol
Exact Mass581.18
IUPAC Name(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C35H26F3NO4/c36-35(37,38)29-18-14-26(15-19-29)25-10-12-28(13-11-25)33(40)39-32(34(41)42)22-23-6-8-24(9-7-23)27-16-20-31(21-17-27)43-30-4-2-1-3-5-30/h1-21,32H,22H2,(H,39,40)(H,41,42)/t32-/m0/s1
InChIKeyQEMHKBXKKQGTLA-YTTGMZPUSA-N
XLogP8.26
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718001
(2S)-3-(4-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717876
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
(2S)-2-[[4-(4-fluorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 71422155
(2S)-3-[(4-phenylphenyl)methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717904
2-[[4-(4-chlorophenoxy)benzoyl]amino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 69018610
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[4-(trifluoromethyl)phenoxy]phenyl]propanoic acid
CID 154815308
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (CID 58718059) is (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccc(Oc3ccccc3)cc2)cc1)C(=O)O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is QEMHKBXKKQGTLA-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H26F3NO4/c36-35(37,38)29-18-14-26(15-19-29)25-10-12-28(13-11-25)33(40)39-32(34(41)42)22-23-6-8-24(9-7-23)27-16-20-31(21-17-27)43-30-4-2-1-3-5-30/h1-21,32H,22H2,(H,39,40)(H,41,42)/t32-/m0/s1.
What are the key properties of (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 581.59 g/mol, XLogP of 8.26, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58718059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).