4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid

C14H16F3NO3 — CID 119357519

IUPAC4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C14H16F3NO3/c1-14(2,4-3-13(20)21)18-12(19)6-8-5-10(16)11(17)7-9(8)15/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyKKJFTSFIZJKJPH-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.41
Rot. Bonds6

About 4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid

4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid (PubChem CID 119357519) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
PubChem CID119357519
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC Name4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C14H16F3NO3/c1-14(2,4-3-13(20)21)18-12(19)6-8-5-10(16)11(17)7-9(8)15/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyKKJFTSFIZJKJPH-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4,5-trifluorophenyl)methylamino]propanoic acid
CID 18618366
4-[3-(3,5-dimethylphenyl)propanoylamino]-4-methylpentanoic acid
CID 120519483
4-[[2-(3-iodophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357254
4-[[2-(3-aminophenyl)acetyl]amino]-4-methylpentanoic acid
CID 65350447
4-methyl-4-[[2-(5-methylthiophen-2-yl)acetyl]amino]pentanoic acid
CID 119204231
4-[(3-fluoro-5-methylbenzoyl)amino]-4-methylpentanoic acid
CID 91636058
4-methyl-4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]pentanoic acid
CID 119204226
4-[[2-(2-chloro-4-nitrophenyl)acetyl]amino]-4-methylpentanoic acid
CID 119357589
4-[(3,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62041965
4-methyl-4-[[2-(methylsulfamoyl)acetyl]amino]pentanoic acid
CID 119357249
4-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-4-methylpentanoic acid
CID 62043499
4-[(4,5-dichloro-2-fluorophenyl)carbamoylamino]-4-methylpentanoic acid
CID 122092588

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid (CID 119357519) is 4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)Cc1cc(F)c(F)cc1F.
What is the InChIKey of 4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid?
The InChIKey is KKJFTSFIZJKJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c1-14(2,4-3-13(20)21)18-12(19)6-8-5-10(16)11(17)7-9(8)15/h5,7H,3-4,6H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid?
4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2-(2,4,5-trifluorophenyl)acetyl]amino]pentanoic acid is sourced from PubChem (CID 119357519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).