(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid

C17H14F3NO3 — CID 10640658

IUPAC(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)13-8-6-12(7-9-13)15(22)21-14(16(23)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyJINWQHNXRQNIAS-AWEZNQCLSA-N
MW337.30 g/mol
LogP3.13
Rot. Bonds5

About (2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid

(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid (PubChem CID 10640658) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is (2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
PubChem CID10640658
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC Name(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO3/c18-17(19,20)13-8-6-12(7-9-13)15(22)21-14(16(23)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1
InChIKeyJINWQHNXRQNIAS-AWEZNQCLSA-N
XLogP3.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Phenylacetyl-L-phenylalanine
CID 47579
(-)-cis-2-Benzamidocyclohexanecarboxylic Acid
CID 1268226
(2S)-3-methyl-2-(phenylformamido)butanoic acid
CID 730290
Benzoyl-L-phenylalanine
CID 97370
l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
CID 209394
N-benzoyl-D-alanine
CID 91514
((3-(Trifluoromethyl)benzoyl)amino)acetic acid
CID 2777432
p-Methylhippuric Acid
CID 97479
N-benzoylglutamic acid
CID 111218
N-Benzoyl-L-phenylalaninol
CID 852848
N-Benzoyl-DL-alanine
CID 71002

Frequently Asked Questions

What is the IUPAC name of (2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid (CID 10640658) is (2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid is O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid?
The InChIKey is JINWQHNXRQNIAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H14F3NO3/c18-17(19,20)13-8-6-12(7-9-13)15(22)21-14(16(23)24)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,21,22)(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid?
(2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid has a molecular weight of 337.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-phenyl-2-[[4-(trifluoromethyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 10640658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).