(2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C21H31ClFN3O4S — CID 10600659

IUPAC(2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H31ClFN3O4S/c1-11(2)9-13(18(27)25-17(20(29)24-6)21(3,4)5)16(19(28)26-30)31-15-8-7-12(23)10-14(15)22/h7-8,10-11,13,16-17,30H,9H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t13-,16+,17-/m1/s1
InChIKeyLWBGYDKYPZYFIZ-XOKHGSTOSA-N
MW476.01 g/mol
LogP3.38
Rot. Bonds9

About (2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 10600659) has the molecular formula C21H31ClFN3O4S and a molecular weight of 476.01 g/mol. Its IUPAC name is (2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.

Molecular Properties

Compound Name(2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID10600659
Molecular FormulaC21H31ClFN3O4S
Molecular Weight476.01 g/mol
Exact Mass475.17
IUPAC Name(2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H31ClFN3O4S/c1-11(2)9-13(18(27)25-17(20(29)24-6)21(3,4)5)16(19(28)26-30)31-15-8-7-12(23)10-14(15)22/h7-8,10-11,13,16-17,30H,9H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t13-,16+,17-/m1/s1
InChIKeyLWBGYDKYPZYFIZ-XOKHGSTOSA-N
XLogP3.38
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.01
LogP ≤ 53.38
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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Related Compounds

tert-butyl (2R,3S)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methyl-2-methylsulfanylhexanoate
CID 10549124
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-pyrrolidin-1-ylbutanediamide
CID 10572102
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-(thiophen-2-ylsulfonylamino)butanediamide
CID 10648271
N-[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480088
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480087
(2R,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-[(2-oxo-1,3-dihydroindol-5-yl)sulfonylamino]butanediamide
CID 10673661
N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-hydroxy-2-(2-methylpropyl)-N'-phenylmethoxybutanediamide
CID 146157832
N,2-dihydroxy-N'-[3-methyl-1-(methylamino)-3-methylsulfonyl-1-oxobutan-2-yl]-3-(2-methylpropyl)butanediamide
CID 54385621
N-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamothioyl]-4-fluorobenzamide
CID 40532455
ethyl 2-[[(2R)-2-[1-(hydroxyamino)-1-oxopropan-2-yl]-4-methylpentanoyl]amino]-3,3-dimethylbutanoate
CID 142008467
(2S,3R)-N-[2,6-bis[(2-sulfanylethylamino)methyl]-4-pyridinyl]-N'-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2-hydroxy-3-(2-methylpropyl)butanediamide
CID 102163162
(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide
CID 51946888

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The IUPAC name of (2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 10600659) is (2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide.
What is the SMILES notation for (2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The canonical SMILES for (2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(F)cc1Cl)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is LWBGYDKYPZYFIZ-XOKHGSTOSA-N. The full InChI is InChI=1S/C21H31ClFN3O4S/c1-11(2)9-13(18(27)25-17(20(29)24-6)21(3,4)5)16(19(28)26-30)31-15-8-7-12(23)10-14(15)22/h7-8,10-11,13,16-17,30H,9H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t13-,16+,17-/m1/s1.
What are the key properties of (2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 476.01 g/mol, XLogP of 3.38, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(2-chloro-4-fluorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 10600659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).