2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

C18H16F3NO3 — CID 44601506

IUPAC2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(C(=O)NC(Cc2ccccc2C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C18H16F3NO3/c1-11-6-8-12(9-7-11)16(23)22-15(17(24)25)10-13-4-2-3-5-14(13)18(19,20)21/h2-9,15H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyAFSIDJHHSTWJRO-UHFFFAOYSA-N
MW351.32 g/mol
LogP3.44
Rot. Bonds5

About 2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 44601506) has the molecular formula C18H16F3NO3 and a molecular weight of 351.32 g/mol. Its IUPAC name is 2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID44601506
Molecular FormulaC18H16F3NO3
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESCc1ccc(C(=O)NC(Cc2ccccc2C(F)(F)F)C(=O)O)cc1
InChIInChI=1S/C18H16F3NO3/c1-11-6-8-12(9-7-11)16(23)22-15(17(24)25)10-13-4-2-3-5-14(13)18(19,20)21/h2-9,15H,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyAFSIDJHHSTWJRO-UHFFFAOYSA-N
XLogP3.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Benzoyl-L-phenylalanine
CID 97370
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
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CID 209394
2-Benzoyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 570005
N-Benzoyl-L-phenylalaninol
CID 852848
H-Cdp-ala-Gly-Phe-leu-OH
CID 44439876
H-Cdp-Gly-Gly-Phe-Leu-OH
CID 44439880
N-benzoyl-phenylalanine methyl ester
CID 569674
3-Methyl-2-[(4-methylphenyl)formamido]butanoic acid
CID 2941839
2-((4-Phenylphenyl)formamido)acetic acid
CID 262943
N-Benzoyl-DL-phenylalanine
CID 273362
3-Methyl-2-(phenylformamido)pentanoic acid
CID 433619

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 44601506) is 2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is Cc1ccc(C(=O)NC(Cc2ccccc2C(F)(F)F)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is AFSIDJHHSTWJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3/c1-11-6-8-12(9-7-11)16(23)22-15(17(24)25)10-13-4-2-3-5-14(13)18(19,20)21/h2-9,15H,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 351.32 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylbenzoyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 44601506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).