(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide

C23H31FN2O3 — CID 52948143

IUPAC(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide
SMILESCO[C@H](C[C@H](CCN(C)CCCc1ccccc1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C23H31FN2O3/c1-26(15-6-9-18-7-4-3-5-8-18)16-14-20(23(27)25-28)17-22(29-2)19-10-12-21(24)13-11-19/h3-5,7-8,10-13,20,22,28H,6,9,14-17H2,1-2H3,(H,25,27)/t20-,22+/m0/s1
InChIKeyMZVURSTVWFPJEU-RBBKRZOGSA-N
MW402.51 g/mol
LogP3.98
Rot. Bonds12

About (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide

(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide (PubChem CID 52948143) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide.

Molecular Properties

Compound Name(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide
PubChem CID52948143
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide
SMILESCO[C@H](C[C@H](CCN(C)CCCc1ccccc1)C(=O)NO)c1ccc(F)cc1
InChIInChI=1S/C23H31FN2O3/c1-26(15-6-9-18-7-4-3-5-8-18)16-14-20(23(27)25-28)17-22(29-2)19-10-12-21(24)13-11-19/h3-5,7-8,10-13,20,22,28H,6,9,14-17H2,1-2H3,(H,25,27)/t20-,22+/m0/s1
InChIKeyMZVURSTVWFPJEU-RBBKRZOGSA-N
XLogP3.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-6-[(4-Fluorobenzyl)amino]-2-[(2r)-2-(4-Fluorophenyl)-2-Methoxyethyl]-N-Hydroxyhexanamide
CID 54582019
(2s,4r)-2-(2-{[3-(4-Fluoro-3-Methylphenyl)propyl](Methyl)amino}ethyl)-4-(4-Fluorophenyl)-N-Hydroxy-4-Methoxybutanamide
CID 25134297
(S)-2-((R)-2-(4-fluoro-3-methylphenyl)-2-methoxyethyl)-6-(4-fluorobenzylamino)-N-hydroxyhexanamide
CID 54582020
(2S)-2-[(2R)-2-(4-fluorophenyl)-2-methoxyethyl]-6-[1-(4-fluorophenyl)propylamino]-N-hydroxyhexanamide
CID 57345502
[(5S,7R)-7-(4-fluorophenyl)-5-(hydroxycarbamoyl)-7-methoxyheptyl]-[(4-fluorophenyl)methyl]azanium
CID 72200759
(S)-6-(4-fluorophenethylamino)-2-((R)-2-(4-fluorophenyl)-2-methoxyethyl)-N-hydroxyhexanamide
CID 25164605
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-4-methoxy-2-(2-(pyrrolidin-1-yl)ethyl)butanamide
CID 52940940
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-4-methoxy-2-(2-morpholinoethyl)butanamide
CID 52944453
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-2-(2-(3-(hydroxymethyl)piperidin-1-yl)ethyl)-4-methoxybutanamide
CID 52945702
(2s,4r)-4-(4-Fluorophenyl)-n-hydroxy-4-methoxy-2-(2-(4-phenethylpiperazin-1-yl)ethyl)butanamide
CID 52945720
(2s,4r)-2-(2-(Dimethylamino)ethyl)-4-(4-fluorophenyl)-n-hydroxy-4-methoxybutanamide
CID 52945792
(2s,4r)-2-(2-(4-Benzylpiperazin-1-yl)ethyl)-4-(4-fluorophenyl)-n-hydroxy-4-methoxybutanamide
CID 52946540

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide?
The IUPAC name of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide (CID 52948143) is (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide.
What is the SMILES notation for (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide?
The canonical SMILES for (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide is CO[C@H](C[C@H](CCN(C)CCCc1ccccc1)C(=O)NO)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide?
The InChIKey is MZVURSTVWFPJEU-RBBKRZOGSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-26(15-6-9-18-7-4-3-5-8-18)16-14-20(23(27)25-28)17-22(29-2)19-10-12-21(24)13-11-19/h3-5,7-8,10-13,20,22,28H,6,9,14-17H2,1-2H3,(H,25,27)/t20-,22+/m0/s1.
What are the key properties of (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide?
(2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide has a molecular weight of 402.51 g/mol, XLogP of 3.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-fluorophenyl)-N-hydroxy-4-methoxy-2-[2-[methyl(3-phenylpropyl)amino]ethyl]butanamide is sourced from PubChem (CID 52948143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).