(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C11H10F3NO3 — CID 2733098

IUPAC(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)/t8-/m0/s1
InChIKeyWVHMOENDFIKQBZ-QMMMGPOBSA-N
MW261.20 g/mol
LogP1.36
Rot. Bonds4

About (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 2733098) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID2733098
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F
InChIInChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)/t8-/m0/s1
InChIKeyWVHMOENDFIKQBZ-QMMMGPOBSA-N
XLogP1.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

L-Phenylalanine
CID 6140
Nateglinide
CID 5311309
D-Phenylalanine
CID 71567
Dl-Phenylalanine
CID 994
Phenylacetylglutamine
CID 92258
N-Acetyl-L-phenylalanine
CID 74839
Phenylpropionylglycine
CID 152323
p-Fluorophenylalanine
CID 4654
Phenylacetylglycine
CID 68144
Afalanine
CID 2000
L-Phenylalanyl-L-phenylalanine
CID 6993090
Phe-Gly
CID 6992304

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 2733098) is (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F.
What is the InChIKey of (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is WVHMOENDFIKQBZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10F3NO3/c12-11(13,14)10(18)15-8(9(16)17)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,15,18)(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 261.20 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 2733098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).