(2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane

C18H26F3NO4 — CID 163616030

IUPAC(2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane
SMILESC.C[C@@H](CNC(=O)[C@@H](O)C(C)(C)CO)CC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C17H22F3NO4.CH4/c1-9(7-21-16(25)15(24)17(2,3)8-22)4-14(23)10-5-12(19)13(20)6-11(10)18;/h5-6,9,15,22,24H,4,7-8H2,1-3H3,(H,21,25);1H4/t9-,15-;/m1./s1
InChIKeyHKCNRWGQEDZABG-ROTFMXTRSA-N
MW377.40 g/mol
LogP2.44
Rot. Bonds8

About (2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane

(2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane (PubChem CID 163616030) has the molecular formula C18H26F3NO4 and a molecular weight of 377.40 g/mol. Its IUPAC name is (2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane.

Molecular Properties

Compound Name(2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane
PubChem CID163616030
Molecular FormulaC18H26F3NO4
Molecular Weight377.40 g/mol
Exact Mass377.18
IUPAC Name(2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane
SMILESC.C[C@@H](CNC(=O)[C@@H](O)C(C)(C)CO)CC(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C17H22F3NO4.CH4/c1-9(7-21-16(25)15(24)17(2,3)8-22)4-14(23)10-5-12(19)13(20)6-11(10)18;/h5-6,9,15,22,24H,4,7-8H2,1-3H3,(H,21,25);1H4/t9-,15-;/m1./s1
InChIKeyHKCNRWGQEDZABG-ROTFMXTRSA-N
XLogP2.44
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(2R)-4-(5-chloro-2-fluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 163573593
(4R)-N-[(2S)-2-aminopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane;(4R)-2,2,5,5-tetramethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]-1,3-dioxane-4-carboxamide;2,4,5-trifluorobenzoic acid
CID 163539862
N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]-3,4-difluorobenzamide
CID 150060123
(2R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,4-dihydroxy-3,3-dimethylbutanamide;(4R)-N-[(2R)-4-(3,4-difluorophenyl)-2-methyl-4-oxobutyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide;molecular hydrogen
CID 163438030
N-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]-2-hydroxypropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 59125202
(2R)-N-[(2S)-3-(3-chloroanilino)-2-methyl-3-oxopropyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 156785151
N-(3,3-dihydroxypropyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 142091533
4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 82782525
(2R)-N-[2-(4-chlorophenyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 125469715
3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](313C)propanoic acid
CID 101257666
3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl](15N)amino](1,2,3-13C3)propanoic acid
CID 170898855
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 46830480

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane?
The IUPAC name of (2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane (CID 163616030) is (2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane.
What is the SMILES notation for (2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane?
The canonical SMILES for (2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane is C.C[C@@H](CNC(=O)[C@@H](O)C(C)(C)CO)CC(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of (2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane?
The InChIKey is HKCNRWGQEDZABG-ROTFMXTRSA-N. The full InChI is InChI=1S/C17H22F3NO4.CH4/c1-9(7-21-16(25)15(24)17(2,3)8-22)4-14(23)10-5-12(19)13(20)6-11(10)18;/h5-6,9,15,22,24H,4,7-8H2,1-3H3,(H,21,25);1H4/t9-,15-;/m1./s1.
What are the key properties of (2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane?
(2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane has a molecular weight of 377.40 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dihydroxy-3,3-dimethyl-N-[(2R)-2-methyl-4-oxo-4-(2,4,5-trifluorophenyl)butyl]butanamide;methane is sourced from PubChem (CID 163616030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).