2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid

C14H16F3NO3S — CID 120519046

IUPAC2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSCC(F)(F)F)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H16F3NO3S/c1-2-13(12(20)21,10-6-4-3-5-7-10)18-11(19)8-22-9-14(15,16)17/h3-7H,2,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyYVRWMAVONRQTFH-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.79
Rot. Bonds7

About 2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid

2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid (PubChem CID 120519046) has the molecular formula C14H16F3NO3S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid
PubChem CID120519046
Molecular FormulaC14H16F3NO3S
Molecular Weight335.35 g/mol
Exact Mass335.08
IUPAC Name2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSCC(F)(F)F)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H16F3NO3S/c1-2-13(12(20)21,10-6-4-3-5-7-10)18-11(19)8-22-9-14(15,16)17/h3-7H,2,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyYVRWMAVONRQTFH-UHFFFAOYSA-N
XLogP2.79
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetyl]amino]-2-phenylbutanoic acid
CID 119201998
2-phenyl-2-(2,2,2-trifluoroethylamino)butanoic acid
CID 60997859
2-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-phenylbutanoic acid
CID 119202071
2-(4-ethoxybutanoylamino)-2-phenylbutanoic acid
CID 119201999
3-ethyl-3-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]pentanoic acid
CID 120532468
2-[[2-(3-methoxyphenyl)acetyl]amino]-2-phenylbutanoic acid
CID 119201964
ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997877
N-[(3S)-2-oxo-3-phenylpentan-3-yl]acetamide
CID 102237864
2-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]-2-phenylbutanoic acid
CID 119202069
2-[3-(1,3-benzoxazol-2-yl)propanoylamino]-2-phenylbutanoic acid
CID 119201844
2-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]-2-phenylbutanoic acid
CID 119201712
2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-2-phenylbutanoic acid
CID 119201669

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid?
The IUPAC name of 2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid (CID 120519046) is 2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid is CCC(NC(=O)CSCC(F)(F)F)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid?
The InChIKey is YVRWMAVONRQTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3S/c1-2-13(12(20)21,10-6-4-3-5-7-10)18-11(19)8-22-9-14(15,16)17/h3-7H,2,8-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid?
2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid has a molecular weight of 335.35 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 120519046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).