(2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide

C22H22F2N2O3 — CID 121481414

IUPAC(2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide
SMILESC[C@@](O)(C(F)F)[C@H](NCc1ccc2cc(-c3ccccc3)ccc2c1)C(=O)NO
InChIInChI=1S/C22H22F2N2O3/c1-22(28,21(23)24)19(20(27)26-29)25-13-14-7-8-18-12-17(10-9-16(18)11-14)15-5-3-2-4-6-15/h2-12,19,21,25,28-29H,13H2,1H3,(H,26,27)/t19-,22+/m1/s1
InChIKeyLMSQRIUNPPOZGU-KNQAVFIVSA-N
MW400.43 g/mol
LogP3.49
Rot. Bonds7

About (2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide

(2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide (PubChem CID 121481414) has the molecular formula C22H22F2N2O3 and a molecular weight of 400.43 g/mol. Its IUPAC name is (2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide.

Molecular Properties

Compound Name(2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide
PubChem CID121481414
Molecular FormulaC22H22F2N2O3
Molecular Weight400.43 g/mol
Exact Mass400.16
IUPAC Name(2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide
SMILESC[C@@](O)(C(F)F)[C@H](NCc1ccc2cc(-c3ccccc3)ccc2c1)C(=O)NO
InChIInChI=1S/C22H22F2N2O3/c1-22(28,21(23)24)19(20(27)26-29)25-13-14-7-8-18-12-17(10-9-16(18)11-14)15-5-3-2-4-6-15/h2-12,19,21,25,28-29H,13H2,1H3,(H,26,27)/t19-,22+/m1/s1
InChIKeyLMSQRIUNPPOZGU-KNQAVFIVSA-N
XLogP3.49
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.49
H-Bond Donors ≤ 54
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

4,4-difluoro-N,3-dihydroxy-3-methyl-2-[2-(6-phenylnaphthalen-2-yl)ethyl]butanamide
CID 162056804
(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[(2-methoxy-4-phenylphenyl)methylamino]-3-methylbutanamide
CID 121480189
4,4-difluoro-N,3-dihydroxy-3-methyl-2-[[(E)-3-(4-phenylphenyl)prop-2-enyl]amino]butanamide
CID 121481444
(2S)-3-amino-N-hydroxy-2-[(4-phenylphenyl)methylamino]propanamide
CID 59697068
N-hydroxy-3-phenyl-2-[(4-phenylphenyl)methylamino]propanamide
CID 20748988
(2S)-4-methyl-2-(naphthalen-2-ylmethylamino)pentanoic acid
CID 102164167
methyl (2S)-4,4-difluoro-3-hydroxy-3-methyl-2-[(4-phenylbenzoyl)amino]butanoate
CID 138705990
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(naphthalen-2-ylmethylamino)butanediamide
CID 11798586
methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
N-[(2S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[2-[4-(hydroxymethyl)phenyl]ethynyl]benzamide
CID 130347602
(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide
CID 121481433
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide?
The IUPAC name of (2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide (CID 121481414) is (2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide.
What is the SMILES notation for (2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide?
The canonical SMILES for (2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide is C[C@@](O)(C(F)F)[C@H](NCc1ccc2cc(-c3ccccc3)ccc2c1)C(=O)NO.
What is the InChIKey of (2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide?
The InChIKey is LMSQRIUNPPOZGU-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H22F2N2O3/c1-22(28,21(23)24)19(20(27)26-29)25-13-14-7-8-18-12-17(10-9-16(18)11-14)15-5-3-2-4-6-15/h2-12,19,21,25,28-29H,13H2,1H3,(H,26,27)/t19-,22+/m1/s1.
What are the key properties of (2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide?
(2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide has a molecular weight of 400.43 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4-difluoro-N,3-dihydroxy-3-methyl-2-[(6-phenylnaphthalen-2-yl)methylamino]butanamide is sourced from PubChem (CID 121481414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).