(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid

C12H12F3NO4 — CID 119238043

IUPAC(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-7(11(18)19)16-10(17)6-8-2-4-9(5-3-8)20-12(13,14)15/h2-5,7H,6H2,1H3,(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyNXVSPTNZAIVWTF-ZETCQYMHSA-N
MW291.23 g/mol
LogP1.72
Rot. Bonds5

About (2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid

(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid (PubChem CID 119238043) has the molecular formula C12H12F3NO4 and a molecular weight of 291.23 g/mol. Its IUPAC name is (2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
PubChem CID119238043
Molecular FormulaC12H12F3NO4
Molecular Weight291.23 g/mol
Exact Mass291.07
IUPAC Name(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C12H12F3NO4/c1-7(11(18)19)16-10(17)6-8-2-4-9(5-3-8)20-12(13,14)15/h2-5,7H,6H2,1H3,(H,16,17)(H,18,19)/t7-/m0/s1
InChIKeyNXVSPTNZAIVWTF-ZETCQYMHSA-N
XLogP1.72
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]butanoic acid
CID 119360442
(2S)-4-methyl-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]pentanoic acid
CID 119361872
(2S)-2-[[4-(trifluoromethoxy)phenyl]methylamino]propanoic acid
CID 83194888
(2S)-2-[[2-(4-methoxyphenyl)acetyl]amino]propanoic acid
CID 42254545
3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
(2R)-2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 51428415
2-methyl-3-[4-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]phenyl]propanoic acid
CID 120540878
N-[1-(3-chlorophenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46490982
N-[2-oxo-2-(1-phenylpropan-2-ylamino)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 144699390
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
(2S)-2-[[2-(4-acetylphenyl)acetyl]amino]propanoic acid
CID 119943006

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid (CID 119238043) is (2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid is C[C@H](NC(=O)Cc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid?
The InChIKey is NXVSPTNZAIVWTF-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12F3NO4/c1-7(11(18)19)16-10(17)6-8-2-4-9(5-3-8)20-12(13,14)15/h2-5,7H,6H2,1H3,(H,16,17)(H,18,19)/t7-/m0/s1.
What are the key properties of (2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid?
(2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid has a molecular weight of 291.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[4-(trifluoromethoxy)phenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119238043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).