(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

C12H14F3NO4 — CID 134926323

IUPAC(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](C(=O)O)[C@H](N)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13NO2.C2HF3O2/c1-7(10(12)13)9(11)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-7,9H,11H2,1H3,(H,12,13);(H,6,7)/t7-,9-;/m0./s1
InChIKeyGCRPHILTVMIORN-KUSKTZOESA-N
MW293.24 g/mol
LogP2.04
Rot. Bonds3

About (2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid

(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 134926323) has the molecular formula C12H14F3NO4 and a molecular weight of 293.24 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID134926323
Molecular FormulaC12H14F3NO4
Molecular Weight293.24 g/mol
Exact Mass293.09
IUPAC Name(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESC[C@H](C(=O)O)[C@H](N)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H13NO2.C2HF3O2/c1-7(10(12)13)9(11)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-7,9H,11H2,1H3,(H,12,13);(H,6,7)/t7-,9-;/m0./s1
InChIKeyGCRPHILTVMIORN-KUSKTZOESA-N
XLogP2.04
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid (CID 134926323) is (2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is C[C@H](C(=O)O)[C@H](N)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GCRPHILTVMIORN-KUSKTZOESA-N. The full InChI is InChI=1S/C10H13NO2.C2HF3O2/c1-7(10(12)13)9(11)8-5-3-2-4-6-8;3-2(4,5)1(6)7/h2-7,9H,11H2,1H3,(H,12,13);(H,6,7)/t7-,9-;/m0./s1.
What are the key properties of (2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid?
(2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 293.24 g/mol, XLogP of 2.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-2-methyl-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 134926323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).