(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide

C20H24F2N2O4 — CID 121481433

IUPAC(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide
SMILESCOc1ccc(-c2ccc(CN[C@](C)(C(=O)NO)[C@](C)(O)C(F)F)cc2)cc1
InChIInChI=1S/C20H24F2N2O4/c1-19(18(25)24-27,20(2,26)17(21)22)23-12-13-4-6-14(7-5-13)15-8-10-16(28-3)11-9-15/h4-11,17,23,26-27H,12H2,1-3H3,(H,24,25)/t19-,20-/m1/s1
InChIKeyBWXNQIQZODKBQC-WOJBJXKFSA-N
MW394.42 g/mol
LogP2.73
Rot. Bonds8

About (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide

(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide (PubChem CID 121481433) has the molecular formula C20H24F2N2O4 and a molecular weight of 394.42 g/mol. Its IUPAC name is (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide
PubChem CID121481433
Molecular FormulaC20H24F2N2O4
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide
SMILESCOc1ccc(-c2ccc(CN[C@](C)(C(=O)NO)[C@](C)(O)C(F)F)cc2)cc1
InChIInChI=1S/C20H24F2N2O4/c1-19(18(25)24-27,20(2,26)17(21)22)23-12-13-4-6-14(7-5-13)15-8-10-16(28-3)11-9-15/h4-11,17,23,26-27H,12H2,1-3H3,(H,24,25)/t19-,20-/m1/s1
InChIKeyBWXNQIQZODKBQC-WOJBJXKFSA-N
XLogP2.73
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide?
The IUPAC name of (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide (CID 121481433) is (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide.
What is the SMILES notation for (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide?
The canonical SMILES for (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide is COc1ccc(-c2ccc(CN[C@](C)(C(=O)NO)[C@](C)(O)C(F)F)cc2)cc1.
What is the InChIKey of (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide?
The InChIKey is BWXNQIQZODKBQC-WOJBJXKFSA-N. The full InChI is InChI=1S/C20H24F2N2O4/c1-19(18(25)24-27,20(2,26)17(21)22)23-12-13-4-6-14(7-5-13)15-8-10-16(28-3)11-9-15/h4-11,17,23,26-27H,12H2,1-3H3,(H,24,25)/t19-,20-/m1/s1.
What are the key properties of (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide?
(2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide has a molecular weight of 394.42 g/mol, XLogP of 2.73, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4,4-difluoro-N,3-dihydroxy-2-[[4-(4-methoxyphenyl)phenyl]methylamino]-2,3-dimethylbutanamide is sourced from PubChem (CID 121481433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).