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

C19H20F3N3O5 — CID 176511225

IUPAC(2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](C(=O)NO)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O5/c20-19(21,22)30-13-8-4-7-12(10-13)15(17(27)25-29)24-18(28)16(26)14(23)9-11-5-2-1-3-6-11/h1-8,10,14-16,26,29H,9,23H2,(H,24,28)(H,25,27)/t14-,15+,16+/m1/s1
InChIKeyDKKUUTRVNIDQDT-PMPSAXMXSA-N
MW427.38 g/mol
LogP1.18
Rot. Bonds8

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

(2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide (PubChem CID 176511225) has the molecular formula C19H20F3N3O5 and a molecular weight of 427.38 g/mol. Its IUPAC name is (2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide
PubChem CID176511225
Molecular FormulaC19H20F3N3O5
Molecular Weight427.38 g/mol
Exact Mass427.14
IUPAC Name(2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide
SMILESN[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](C(=O)NO)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H20F3N3O5/c20-19(21,22)30-13-8-4-7-12(10-13)15(17(27)25-29)24-18(28)16(26)14(23)9-11-5-2-1-3-6-11/h1-8,10,14-16,26,29H,9,23H2,(H,24,28)(H,25,27)/t14-,15+,16+/m1/s1
InChIKeyDKKUUTRVNIDQDT-PMPSAXMXSA-N
XLogP1.18
TPSA133.91 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 51.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(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-[(R)-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-[3-(trifluoromethoxy)phenyl]methyl]-4-phenylbutanamide
CID 176511232
(2R)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 172569424
(2S,3R)-3-amino-2-hydroxy-N-[2-(methanesulfonamido)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenylbutanamide
CID 176511227
(2S)-2-[[(2S,3R)-4-(3-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 172569492
3-amino-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 53441902
2-(cyclopropylmethylamino)-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104719
(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
(2R)-2-hydroxy-2-[3-(trifluoromethoxy)phenyl]acetic acid
CID 96874577
(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-2-[2,5-bis(trifluoromethyl)phenyl]acetic acid
CID 176511233
3,4-dihydroxy-4-[3-(trifluoromethoxy)phenyl]butanoic acid
CID 171878263

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide?
The IUPAC name of (2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide (CID 176511225) is (2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide.
What is the SMILES notation for (2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide?
The canonical SMILES for (2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide is N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@H](C(=O)NO)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide?
The InChIKey is DKKUUTRVNIDQDT-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H20F3N3O5/c20-19(21,22)30-13-8-4-7-12(10-13)15(17(27)25-29)24-18(28)16(26)14(23)9-11-5-2-1-3-6-11/h1-8,10,14-16,26,29H,9,23H2,(H,24,28)(H,25,27)/t14-,15+,16+/m1/s1.
What are the key properties of (2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide?
(2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide has a molecular weight of 427.38 g/mol, XLogP of 1.18, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-amino-2-hydroxy-N-[(1S)-2-(hydroxyamino)-2-oxo-1-[3-(trifluoromethoxy)phenyl]ethyl]-4-phenylbutanamide is sourced from PubChem (CID 176511225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).