(2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide

C20H19F3N4O5 — CID 176511232

IUPAC(2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](c1cccc(OC(F)(F)F)c1)c1n[nH]c(=O)o1
InChIInChI=1S/C20H19F3N4O5/c21-20(22,23)32-13-8-4-7-12(10-13)15(18-26-27-19(30)31-18)25-17(29)16(28)14(24)9-11-5-2-1-3-6-11/h1-8,10,14-16,28H,9,24H2,(H,25,29)(H,27,30)/t14-,15-,16+/m1/s1
InChIKeyFMQUBZCGFMYPQD-OAGGEKHMSA-N
MW452.39 g/mol
LogP1.40
Rot. Bonds8

About (2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide

(2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide (PubChem CID 176511232) has the molecular formula C20H19F3N4O5 and a molecular weight of 452.39 g/mol. Its IUPAC name is (2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide
PubChem CID176511232
Molecular FormulaC20H19F3N4O5
Molecular Weight452.39 g/mol
Exact Mass452.13
IUPAC Name(2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](c1cccc(OC(F)(F)F)c1)c1n[nH]c(=O)o1
InChIInChI=1S/C20H19F3N4O5/c21-20(22,23)32-13-8-4-7-12(10-13)15(18-26-27-19(30)31-18)25-17(29)16(28)14(24)9-11-5-2-1-3-6-11/h1-8,10,14-16,28H,9,24H2,(H,25,29)(H,27,30)/t14-,15-,16+/m1/s1
InChIKeyFMQUBZCGFMYPQD-OAGGEKHMSA-N
XLogP1.40
TPSA143.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide
CID 176511225
(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 176511229
(2S,3R)-3-amino-2-hydroxy-N-[(1R)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]-4-phenylbutanamide
CID 177107752
(2S,3R)-3-amino-2-hydroxy-N-[(1R)-2-(4-methylpiperidin-1-yl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)ethyl]-4-phenylbutanamide
CID 177107749
(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172569424
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107104802
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide;2,2,2-trifluoroacetic acid
CID 11849655
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide?
The IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide (CID 176511232) is (2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide.
What is the SMILES notation for (2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide?
The canonical SMILES for (2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide is N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](c1cccc(OC(F)(F)F)c1)c1n[nH]c(=O)o1.
What is the InChIKey of (2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide?
The InChIKey is FMQUBZCGFMYPQD-OAGGEKHMSA-N. The full InChI is InChI=1S/C20H19F3N4O5/c21-20(22,23)32-13-8-4-7-12(10-13)15(18-26-27-19(30)31-18)25-17(29)16(28)14(24)9-11-5-2-1-3-6-11/h1-8,10,14-16,28H,9,24H2,(H,25,29)(H,27,30)/t14-,15-,16+/m1/s1.
What are the key properties of (2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide?
(2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide has a molecular weight of 452.39 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-2-hydroxy-N-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide is sourced from PubChem (CID 176511232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).