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

C29H23F3N2O3 — CID 58718001

IUPAC(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESNc1ccc(-c2ccc(C[C@H](NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C29H23F3N2O3/c30-29(31,32)24-13-9-21(10-14-24)20-5-7-23(8-6-20)27(35)34-26(28(36)37)17-18-1-3-19(4-2-18)22-11-15-25(33)16-12-22/h1-16,26H,17,33H2,(H,34,35)(H,36,37)/t26-/m0/s1
InChIKeyLPBWDTSKTNCFDH-SANMLTNESA-N
MW504.51 g/mol
LogP6.05
Rot. Bonds7

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

(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (PubChem CID 58718001) has the molecular formula C29H23F3N2O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is (2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
PubChem CID58718001
Molecular FormulaC29H23F3N2O3
Molecular Weight504.51 g/mol
Exact Mass504.17
IUPAC Name(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
SMILESNc1ccc(-c2ccc(C[C@H](NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C29H23F3N2O3/c30-29(31,32)24-13-9-21(10-14-24)20-5-7-23(8-6-20)27(35)34-26(28(36)37)17-18-1-3-19(4-2-18)22-11-15-25(33)16-12-22/h1-16,26H,17,33H2,(H,34,35)(H,36,37)/t26-/m0/s1
InChIKeyLPBWDTSKTNCFDH-SANMLTNESA-N
XLogP6.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 56.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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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-thiophen-3-ylphenyl)-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717876
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
2-[(4-bromobenzoyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 135315144
(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
(2S)-3-[(4-phenylphenyl)methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717904
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2S)-4-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 107821860
3-(4-fluorophenyl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 132893045
(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-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid (CID 58718001) is (2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is Nc1ccc(-c2ccc(C[C@H](NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
The InChIKey is LPBWDTSKTNCFDH-SANMLTNESA-N. The full InChI is InChI=1S/C29H23F3N2O3/c30-29(31,32)24-13-9-21(10-14-24)20-5-7-23(8-6-20)27(35)34-26(28(36)37)17-18-1-3-19(4-2-18)22-11-15-25(33)16-12-22/h1-16,26H,17,33H2,(H,34,35)(H,36,37)/t26-/m0/s1.
What are the key properties of (2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid?
(2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid has a molecular weight of 504.51 g/mol, XLogP of 6.05, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(4-aminophenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58718001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).