4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid

C9H14F3NO3 — CID 62043260

IUPAC4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(2,4-3-7(15)16)13-6(14)5-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFLQUGUOAEQIFNY-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.70
Rot. Bonds5

About 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid

4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid (PubChem CID 62043260) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid
PubChem CID62043260
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)CC(F)(F)F
InChIInChI=1S/C9H14F3NO3/c1-8(2,4-3-7(15)16)13-6(14)5-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyFLQUGUOAEQIFNY-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2,4-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 54545300
2,4-Dimethyl-2-(2,2,2-trifluoroacetamido)pentanoic acid
CID 57167489
2-[1-[(2,2-Difluoro-4-methylpentanoyl)amino]cyclopropyl]acetic acid
CID 57700715
2-Methyl-2-(trifluoroacetamido)pentanoic acid
CID 60999628
2-[1-(2,2-Difluorobutanoylamino)cyclopropyl]acetic acid
CID 68248743
(2S)-2-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 93426867
2,2,4-Trimethyl-4-[(2,2,2-trifluoroacetyl)amino]hexanoic acid
CID 137446586
2-[2-(Tert-butylamino)-2-oxoethyl]-5,5,5-trifluoropentanoic acid;1,1,1-trifluoropropane
CID 144592690
2,3-Dimethyl-2-(2,2,2-trifluoroacetamido)pentanoic acid
CID 165916995
(3S)-2,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoic acid
CID 167170246
2-(2,2-Difluoropropanoylamino)-2,4-dimethylpentanoic acid
CID 167170255
2-(2,2-Difluoropropanoylamino)-2-methylpentanoic acid
CID 167170258

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid (CID 62043260) is 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid is CC(C)(CCC(=O)O)NC(=O)CC(F)(F)F.
What is the InChIKey of 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid?
The InChIKey is FLQUGUOAEQIFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-8(2,4-3-7(15)16)13-6(14)5-9(10,11)12/h3-5H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid?
4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(3,3,3-trifluoropropanoylamino)pentanoic acid is sourced from PubChem (CID 62043260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).