(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid

C15H18F3NO4 — CID 97234377

IUPAC(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
SMILESC[C@H](OCC(F)(F)F)C(=O)NC[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-10(23-9-15(16,17)18)13(20)19-8-12(14(21)22)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,19,20)(H,21,22)/t10-,12-/m0/s1
InChIKeyXDVBQFNEFYPGEW-JQWIXIFHSA-N
MW333.31 g/mol
LogP2.01
Rot. Bonds8

About (2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid

(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid (PubChem CID 97234377) has the molecular formula C15H18F3NO4 and a molecular weight of 333.31 g/mol. Its IUPAC name is (2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
PubChem CID97234377
Molecular FormulaC15H18F3NO4
Molecular Weight333.31 g/mol
Exact Mass333.12
IUPAC Name(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid
SMILESC[C@H](OCC(F)(F)F)C(=O)NC[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H18F3NO4/c1-10(23-9-15(16,17)18)13(20)19-8-12(14(21)22)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,19,20)(H,21,22)/t10-,12-/m0/s1
InChIKeyXDVBQFNEFYPGEW-JQWIXIFHSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-acetamidopropanoylamino)methyl]-3-phenylpropanoic acid
CID 119234020
2-benzyl-3-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 119234004
2-benzyl-3-[2-(3-methylphenoxy)propanoylamino]propanoic acid
CID 119233945
4-methyl-2-[(2-phenylmethoxypropanoylamino)methyl]pentanoic acid
CID 119252750
2-benzyl-3-[2-(2,2-dimethylpropanoylamino)propanoylamino]propanoic acid
CID 119233396
2-benzyl-3-(2-benzylsulfanylpropanoylamino)propanoic acid
CID 119233768
N-(2-hydroxy-2-thiophen-3-ylethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 111441578
2-hydroxy-3-(2-phenylmethoxypropanoylamino)propanoic acid
CID 66166214
(2S)-N-(2-pyridin-2-ylethyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 51943721
2-benzyl-3-[2-(4-methoxyphenyl)sulfanylpropanoylamino]propanoic acid
CID 119233672
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
2-benzyl-3-[[4-oxo-4-(propylamino)butanoyl]amino]propanoic acid
CID 119233732

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid (CID 97234377) is (2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid is C[C@H](OCC(F)(F)F)C(=O)NC[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
The InChIKey is XDVBQFNEFYPGEW-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H18F3NO4/c1-10(23-9-15(16,17)18)13(20)19-8-12(14(21)22)7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,19,20)(H,21,22)/t10-,12-/m0/s1.
What are the key properties of (2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid?
(2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid has a molecular weight of 333.31 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3-[[(2S)-2-(2,2,2-trifluoroethoxy)propanoyl]amino]propanoic acid is sourced from PubChem (CID 97234377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).