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

C19H19F3N2O4 — CID 172569424

IUPAC(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)13-8-4-7-12(10-13)15(18(27)28)24-17(26)16(25)14(23)9-11-5-2-1-3-6-11/h1-8,10,14-16,25H,9,23H2,(H,24,26)(H,27,28)/t14-,15-,16+/m1/s1
InChIKeyBYWQHECCIWYFDH-OAGGEKHMSA-N
MW396.37 g/mol
LogP1.88
Rot. Bonds7

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

(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid (PubChem CID 172569424) has the molecular formula C19H19F3N2O4 and a molecular weight of 396.37 g/mol. Its IUPAC name is (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
PubChem CID172569424
Molecular FormulaC19H19F3N2O4
Molecular Weight396.37 g/mol
Exact Mass396.13
IUPAC Name(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O4/c20-19(21,22)13-8-4-7-12(10-13)15(18(27)28)24-17(26)16(25)14(23)9-11-5-2-1-3-6-11/h1-8,10,14-16,25H,9,23H2,(H,24,26)(H,27,28)/t14-,15-,16+/m1/s1
InChIKeyBYWQHECCIWYFDH-OAGGEKHMSA-N
XLogP1.88
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide
CID 176511227
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid
CID 176511233
(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 176511229
2-amino-3-phenyl-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 62720952
(2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide
CID 176511225
2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43825128
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 172569317
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-phenylacetic acid
CID 169433659
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
(2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]acetic acid
CID 172569176
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 24903486
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 22309176

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid (CID 172569424) is (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid is N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is BYWQHECCIWYFDH-OAGGEKHMSA-N. The full InChI is InChI=1S/C19H19F3N2O4/c20-19(21,22)13-8-4-7-12(10-13)15(18(27)28)24-17(26)16(25)14(23)9-11-5-2-1-3-6-11/h1-8,10,14-16,25H,9,23H2,(H,24,26)(H,27,28)/t14-,15-,16+/m1/s1.
What are the key properties of (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid?
(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 396.37 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 172569424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).