2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid

C9H14F3NO3 — CID 114897583

IUPAC2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
SMILESCC(C(=O)O)C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO3/c1-5(2)13(4-9(10,11)12)7(14)6(3)8(15)16/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyCQIWWDUKCGJHGE-UHFFFAOYSA-N
MW241.21 g/mol
LogP1.51
Rot. Bonds4

About 2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid

2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid (PubChem CID 114897583) has the molecular formula C9H14F3NO3 and a molecular weight of 241.21 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
PubChem CID114897583
Molecular FormulaC9H14F3NO3
Molecular Weight241.21 g/mol
Exact Mass241.09
IUPAC Name2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid
SMILESCC(C(=O)O)C(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C9H14F3NO3/c1-5(2)13(4-9(10,11)12)7(14)6(3)8(15)16/h5-6H,4H2,1-3H3,(H,15,16)
InChIKeyCQIWWDUKCGJHGE-UHFFFAOYSA-N
XLogP1.51
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.21
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 60770828
2,2,2-trifluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 64592645
(2S)-2-amino-3-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 61165092
2-(methylamino)-N-propan-2-yl-N-(2,2,2-trifluoroethyl)propanamide
CID 62636977
2-methyl-3-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
CID 114897580
(2R)-2-amino-3,3-dimethyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 103929257
(2S)-2-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)butanamide
CID 79024502
(2S)-2-amino-N-propan-2-yl-N-(2,2,2-trifluoroethyl)hexanamide
CID 107144500
4-methyl-2-oxo-N-propan-2-yl-N-(2,2,2-trifluoroethyl)pentanamide
CID 134570976
3-ethyl-1-propan-2-yl-1-(2,2,2-trifluoroethyl)urea
CID 115585947
2-hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 107839320
2-[[methyl(2,2,2-trifluoroethyl)carbamoyl]-propan-2-ylamino]acetic acid
CID 61204584

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid (CID 114897583) is 2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid is CC(C(=O)O)C(=O)N(CC(F)(F)F)C(C)C.
What is the InChIKey of 2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid?
The InChIKey is CQIWWDUKCGJHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3/c1-5(2)13(4-9(10,11)12)7(14)6(3)8(15)16/h5-6H,4H2,1-3H3,(H,15,16).
What are the key properties of 2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid?
2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid has a molecular weight of 241.21 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propanoic acid is sourced from PubChem (CID 114897583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).