(2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide

C20H22F3N3O5S — CID 176511227

IUPAC(2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide
SMILESCS(=O)(=O)NC(=O)C(NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O5S/c1-32(30,31)26-18(28)16(13-8-5-9-14(11-13)20(21,22)23)25-19(29)17(27)15(24)10-12-6-3-2-4-7-12/h2-9,11,15-17,27H,10,24H2,1H3,(H,25,29)(H,26,28)/t15-,16?,17+/m1/s1
InChIKeyFZZTXXNLYSSHJI-SKQWJGTPSA-N
MW473.47 g/mol
LogP0.87
Rot. Bonds8

About (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide

(2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide (PubChem CID 176511227) has the molecular formula C20H22F3N3O5S and a molecular weight of 473.47 g/mol. Its IUPAC name is (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide
PubChem CID176511227
Molecular FormulaC20H22F3N3O5S
Molecular Weight473.47 g/mol
Exact Mass473.12
IUPAC Name(2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide
SMILESCS(=O)(=O)NC(=O)C(NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H22F3N3O5S/c1-32(30,31)26-18(28)16(13-8-5-9-14(11-13)20(21,22)23)25-19(29)17(27)15(24)10-12-6-3-2-4-7-12/h2-9,11,15-17,27H,10,24H2,1H3,(H,25,29)(H,26,28)/t15-,16?,17+/m1/s1
InChIKeyFZZTXXNLYSSHJI-SKQWJGTPSA-N
XLogP0.87
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.47
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide with MolForge

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Related Compounds

(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172569424
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid
CID 176511233
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
(2S)-2-[[3-amino-2-hydroxy-4-[3-(trifluoromethoxy)phenyl]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 176511229
2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287725
2-phenyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 43825128
(2S)-2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287274
(3S)-3-amino-2-hydroxy-4-phenyl-N-(2,2,2-trifluoroethyl)butanamide
CID 69029068
1-amino-1-phenyl-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116551173
2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 172569317
(3R,4S)-4-amino-3-hydroxy-5-phenylpentan-2-one
CID 59897360

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide?
The IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide (CID 176511227) is (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide.
What is the SMILES notation for (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide?
The canonical SMILES for (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide is CS(=O)(=O)NC(=O)C(NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide?
The InChIKey is FZZTXXNLYSSHJI-SKQWJGTPSA-N. The full InChI is InChI=1S/C20H22F3N3O5S/c1-32(30,31)26-18(28)16(13-8-5-9-14(11-13)20(21,22)23)25-19(29)17(27)15(24)10-12-6-3-2-4-7-12/h2-9,11,15-17,27H,10,24H2,1H3,(H,25,29)(H,26,28)/t15-,16?,17+/m1/s1.
What are the key properties of (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide?
(2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide has a molecular weight of 473.47 g/mol, XLogP of 0.87, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide is sourced from PubChem (CID 176511227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).