(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid

C13H14F3NO3 — CID 94831306

IUPAC(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)7-6-11(18)17-10(8-12(19)20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyGGQXXWCLPIFCOH-JTQLQIEISA-N
MW289.25 g/mol
LogP2.66
Rot. Bonds6

About (3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid

(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid (PubChem CID 94831306) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is (3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid.

Molecular Properties

Compound Name(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
PubChem CID94831306
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCC(F)(F)F)c1ccccc1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)7-6-11(18)17-10(8-12(19)20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyGGQXXWCLPIFCOH-JTQLQIEISA-N
XLogP2.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-methylsulfanylpropanoylamino)-3-phenylpropanoic acid
CID 43183457
3-[3-(2-fluorophenyl)propanoylamino]-3-phenylpropanoic acid
CID 45461619
3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
CID 62835144
3-[[2-(methylamino)acetyl]amino]-3-phenylpropanoic acid
CID 61159316
3-phenyl-3-(2,2,3,3-tetrafluoropropanoylamino)propanoic acid
CID 103804023
3-[3-(azepan-1-yl)propanoylamino]-3-phenylpropanoic acid
CID 53215587
3-(9-aminononanoylamino)-3-phenylpropanoic acid;methoxymethane
CID 160625754
3-benzamido-3-phenylpropanoic acid
CID 2834576
(3S)-3-benzamido-3-phenylpropanoic acid
CID 788098
N-(3-amino-3-oxo-1-phenylpropyl)butanamide
CID 44600497
3-[5-[4-(aminomethyl)phenyl]pentanoylamino]-3-phenylpropanoic acid
CID 19757308
3-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]-3-phenylpropanoic acid
CID 119114013

Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid?
The IUPAC name of (3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid (CID 94831306) is (3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid.
What is the SMILES notation for (3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid?
The canonical SMILES for (3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid is O=C(O)C[C@H](NC(=O)CCC(F)(F)F)c1ccccc1.
What is the InChIKey of (3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid?
The InChIKey is GGQXXWCLPIFCOH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)7-6-11(18)17-10(8-12(19)20)9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of (3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid?
(3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid has a molecular weight of 289.25 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-(4,4,4-trifluorobutanoylamino)propanoic acid is sourced from PubChem (CID 94831306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).