(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide

C21H32FN3O5 — CID 10251825

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(F)cc1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C21H32FN3O5/c1-21(2,3)18(20(28)23-4)24-19(27)14(13-17(26)25-29)7-5-6-12-30-16-10-8-15(22)9-11-16/h8-11,14,18,29H,5-7,12-13H2,1-4H3,(H,23,28)(H,24,27)(H,25,26)/t14-,18-/m1/s1
InChIKeyLNSULHYVZXTWFG-RDTXWAMCSA-N
MW425.50 g/mol
LogP2.16
Rot. Bonds11

About (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide

(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide (PubChem CID 10251825) has the molecular formula C21H32FN3O5 and a molecular weight of 425.50 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide
PubChem CID10251825
Molecular FormulaC21H32FN3O5
Molecular Weight425.50 g/mol
Exact Mass425.23
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(F)cc1)CC(=O)NO)C(C)(C)C
InChIInChI=1S/C21H32FN3O5/c1-21(2,3)18(20(28)23-4)24-19(27)14(13-17(26)25-29)7-5-6-12-30-16-10-8-15(22)9-11-16/h8-11,14,18,29H,5-7,12-13H2,1-4H3,(H,23,28)(H,24,27)(H,25,26)/t14-,18-/m1/s1
InChIKeyLNSULHYVZXTWFG-RDTXWAMCSA-N
XLogP2.16
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Isobutyl-3-(N'-hydroxycarbonylamido)propanoyl)-O-methyltyrosinemethylamide
CID 128564
SL422
CID 10344307
(R)-N4-hydroxy-N1-((S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl)-2-(5-phenoxypentyl)succinamide
CID 10343996
N*4*-Hydroxy-2-isobutyl-N*1*-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-3-methyl-succinamide
CID 44293416
(6S,7R,10S)-10-N-[(2S)-5-(diaminomethylideneamino)-1-(methylamino)-1-oxopentan-2-yl]-6-N-hydroxy-7-(2-methylpropyl)-8-oxo-2-oxa-9-azabicyclo[10.2.2]hexadeca-1(14),12,15-triene-6,10-dicarboxamide
CID 155097042
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-[4-(4-methoxyphenoxy)butyl]butanediamide
CID 10048718
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-9-oxo-8-[2-(4-propylphenyl)ethyl]-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 10324032
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-9-oxo-8-(4-phenylmethoxybutyl)-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44306277
(7S,8R,11S)-7-N-hydroxy-11-N-methyl-8-[3-(4-methylphenyl)propyl]-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44306279
N*1*-(2-Cyclohexyl-1-phenethylcarbamoyl-ethyl)-N*4*-hydroxy-2-[3-(4-methoxy-phenyl)-propyl]-succinamide
CID 44314901
(7S,8R,11S)-8-[3-(4-ethoxyphenyl)propyl]-7-N-hydroxy-11-N-methyl-9-oxo-2-oxa-10-azabicyclo[11.2.2]heptadeca-1(15),13,16-triene-7,11-dicarboxamide
CID 44330095
CID 9887544
CID 9887544

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide (CID 10251825) is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide.
What is the SMILES notation for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CCCCOc1ccc(F)cc1)CC(=O)NO)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide?
The InChIKey is LNSULHYVZXTWFG-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H32FN3O5/c1-21(2,3)18(20(28)23-4)24-19(27)14(13-17(26)25-29)7-5-6-12-30-16-10-8-15(22)9-11-16/h8-11,14,18,29H,5-7,12-13H2,1-4H3,(H,23,28)(H,24,27)(H,25,26)/t14-,18-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide?
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide has a molecular weight of 425.50 g/mol, XLogP of 2.16, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-[4-(4-fluorophenoxy)butyl]-N'-hydroxybutanediamide is sourced from PubChem (CID 10251825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).