4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

C28H29NO4 — CID 143314276

IUPAC4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCC(C)C(=O)Nc1ccc(-c2ccc(C(=O)CC(CCc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C28H29NO4/c1-19(2)27(31)29-25-16-14-22(15-17-25)21-10-12-23(13-11-21)26(30)18-24(28(32)33)9-8-20-6-4-3-5-7-20/h3-7,10-17,19,24H,8-9,18H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyJYTGFYAOWARIKJ-UHFFFAOYSA-N
MW443.54 g/mol
LogP5.85
Rot. Bonds10

About 4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid

4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (PubChem CID 143314276) has the molecular formula C28H29NO4 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.

Molecular Properties

Compound Name4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
PubChem CID143314276
Molecular FormulaC28H29NO4
Molecular Weight443.54 g/mol
Exact Mass443.21
IUPAC Name4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
SMILESCC(C)C(=O)Nc1ccc(-c2ccc(C(=O)CC(CCc3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C28H29NO4/c1-19(2)27(31)29-25-16-14-22(15-17-25)21-10-12-23(13-11-21)26(30)18-24(28(32)33)9-8-20-6-4-3-5-7-20/h3-7,10-17,19,24H,8-9,18H2,1-2H3,(H,29,31)(H,32,33)
InChIKeyJYTGFYAOWARIKJ-UHFFFAOYSA-N
XLogP5.85
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456
2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 22992514
4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314151
4-[4-[4-[(4-fluorobenzoyl)amino]phenyl]-2-methylphenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314286
2-[2-[[(2S)-1-anilino-1-oxopropan-2-yl]amino]-2-oxoethyl]-4-oxo-4-(4-phenylphenyl)butanoic acid
CID 10139307
2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314394
4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314384
2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 143314043
2-methyl-N-[4-[[(2R)-4-phenylbutan-2-yl]carbamoylamino]phenyl]propanamide
CID 51945466
2-methyl-N-[4-[[(2S)-4-phenylbutan-2-yl]carbamoylamino]phenyl]propanamide
CID 51945465
2-[2-[4-[3-(4-carboxybutyl)phenyl]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 151610990

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The IUPAC name of 4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid (CID 143314276) is 4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid.
What is the SMILES notation for 4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The canonical SMILES for 4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is CC(C)C(=O)Nc1ccc(-c2ccc(C(=O)CC(CCc3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
The InChIKey is JYTGFYAOWARIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4/c1-19(2)27(31)29-25-16-14-22(15-17-25)21-10-12-23(13-11-21)26(30)18-24(28(32)33)9-8-20-6-4-3-5-7-20/h3-7,10-17,19,24H,8-9,18H2,1-2H3,(H,29,31)(H,32,33).
What are the key properties of 4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid?
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid has a molecular weight of 443.54 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid is sourced from PubChem (CID 143314276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).