2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

C20H21F3N2O4 — CID 172569317

IUPAC2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)NC(Cc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C20H21F3N2O4/c21-20(22,23)14-9-5-4-8-13(14)11-16(19(28)29)25-18(27)17(26)15(24)10-12-6-2-1-3-7-12/h1-9,15-17,26H,10-11,24H2,(H,25,27)(H,28,29)/t15-,16?,17+/m1/s1
InChIKeyKQOZQAVQESRFBQ-SKQWJGTPSA-N
MW410.39 g/mol
LogP1.75
Rot. Bonds8

About 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid

2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 172569317) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID172569317
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Name2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)NC(Cc1ccccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C20H21F3N2O4/c21-20(22,23)14-9-5-4-8-13(14)11-16(19(28)29)25-18(27)17(26)15(24)10-12-6-2-1-3-7-12/h1-9,15-17,26H,10-11,24H2,(H,25,27)(H,28,29)/t15-,16?,17+/m1/s1
InChIKeyKQOZQAVQESRFBQ-SKQWJGTPSA-N
XLogP1.75
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid
CID 121452393
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4-bromophenyl)propanoic acid
CID 176511213
(2S)-2-[[(2R,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoic acid;molecular hydrogen
CID 159435326
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid
CID 176511233
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-[7-(trifluoromethyl)-1H-indol-3-yl]propanoic acid
CID 146451418
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]octanoic acid
CID 90655730
2-[(2-amino-3-phenylpropanoyl)amino]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 146451657
(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172569424
(2S)-2-[[3-amino-2-hydroxy-4-[4-(2-methylpropyl)phenyl]butanoyl]amino]-4-methylpentanoic acid
CID 12819558
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-(4,4-difluorocyclohexyl)propanoic acid
CID 176511226
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 172569317) is 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is N[C@H](Cc1ccccc1)[C@H](O)C(=O)NC(Cc1ccccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is KQOZQAVQESRFBQ-SKQWJGTPSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c21-20(22,23)14-9-5-4-8-13(14)11-16(19(28)29)25-18(27)17(26)15(24)10-12-6-2-1-3-7-12/h1-9,15-17,26H,10-11,24H2,(H,25,27)(H,28,29)/t15-,16?,17+/m1/s1.
What are the key properties of 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid?
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 410.39 g/mol, XLogP of 1.75, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 172569317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).