(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

C30H21F6NO3 — CID 58717566

IUPAC(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H21F6NO3/c31-29(32,33)24-15-23(16-25(17-24)30(34,35)36)21-10-12-22(13-11-21)27(38)37-26(28(39)40)14-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-13,15-17,26H,14H2,(H,37,38)(H,39,40)/t26-/m0/s1
InChIKeySZSVYGHKMCTCOM-SANMLTNESA-N
MW557.49 g/mol
LogP7.48
Rot. Bonds7

About (2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid

(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (PubChem CID 58717566) has the molecular formula C30H21F6NO3 and a molecular weight of 557.49 g/mol. Its IUPAC name is (2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
PubChem CID58717566
Molecular FormulaC30H21F6NO3
Molecular Weight557.49 g/mol
Exact Mass557.14
IUPAC Name(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H21F6NO3/c31-29(32,33)24-15-23(16-25(17-24)30(34,35)36)21-10-12-22(13-11-21)27(38)37-26(28(39)40)14-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-13,15-17,26H,14H2,(H,37,38)(H,39,40)/t26-/m0/s1
InChIKeySZSVYGHKMCTCOM-SANMLTNESA-N
XLogP7.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-(4-phenylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718027
(2S)-3-[4-(4-phenoxyphenyl)phenyl]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58718059
(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
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2S)-3-[(4-phenylphenyl)methylamino]-2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoic acid
CID 58717904
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]phenyl]propanoic acid
CID 123432770
(2S)-2-[[3-[(4-acetylbenzoyl)amino]-5-[[3,5-bis(trifluoromethyl)benzoyl]amino]benzoyl]amino]-3-phenylpropanoic acid
CID 102122767
2-[(4-tert-butylbenzoyl)amino]-3-[4-[4-(4-phenylphenyl)piperazin-1-yl]phenyl]propanoic acid
CID 123994531
(2R)-2-[(2-phenylmethoxybenzoyl)amino]-3-[4-[3-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 118722738
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid (CID 58717566) is (2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is O=C(N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
The InChIKey is SZSVYGHKMCTCOM-SANMLTNESA-N. The full InChI is InChI=1S/C30H21F6NO3/c31-29(32,33)24-15-23(16-25(17-24)30(34,35)36)21-10-12-22(13-11-21)27(38)37-26(28(39)40)14-18-6-8-20(9-7-18)19-4-2-1-3-5-19/h1-13,15-17,26H,14H2,(H,37,38)(H,39,40)/t26-/m0/s1.
What are the key properties of (2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid?
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid has a molecular weight of 557.49 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 58717566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).