(2S,3S)-3-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

C21H31Cl2N3O4S — CID 11799315

IUPAC(2S,3S)-3-(3,5-dichlorophenyl)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](Sc1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H31Cl2N3O4S/c1-11(2)7-15(18(27)25-17(20(29)24-6)21(3,4)5)16(19(28)26-30)31-14-9-12(22)8-13(23)10-14/h8-11,15-17,30H,7H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t15-,16+,17-/m1/s1
InChIKeyWTCZFDOCEWZMII-IXDOHACOSA-N
MW492.47 g/mol
LogP3.90
Rot. Bonds9

About (2S,3S)-3-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide

(2S,3S)-3-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (PubChem CID 11799315) has the molecular formula C21H31Cl2N3O4S and a molecular weight of 492.47 g/mol. Its IUPAC name is (2S,3S)-3-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
PubChem CID11799315
Molecular FormulaC21H31Cl2N3O4S
Molecular Weight492.47 g/mol
Exact Mass491.14
IUPAC Name(2S,3S)-3-(3,5-dichlorophenyl)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](Sc1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H31Cl2N3O4S/c1-11(2)7-15(18(27)25-17(20(29)24-6)21(3,4)5)16(19(28)26-30)31-14-9-12(22)8-13(23)10-14/h8-11,15-17,30H,7H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t15-,16+,17-/m1/s1
InChIKeyWTCZFDOCEWZMII-IXDOHACOSA-N
XLogP3.90
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.90
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

(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide
CID 10550226
(2R,3S)-3-[(3,5-dichlorophenyl)sulfonylamino]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10602511
(2S,3S)-N*1*-((S)-2,2-Dimethyl-1-methylcarbamoyl-propyl)-N*4*-hydroxy-2-isobutyl-3-phenylsulfanyl-succinamide
CID 9866988
(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
Bes(3,5-diCl)-Ile-Leu-NHOH
CID 162656342
(2S,3R,6S,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide
CID 121360552
(2S,3R,12R,15S)-6-(4-aminobutyl)-N-tert-butyl-3-[(3,5-dichlorophenyl)sulfanylmethyl]-12-(2-methylpropyl)-5,8,11,14-tetraoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2-carboxamide
CID 132107455
(2S)-2-[[3-(3,5-dichlorophenyl)sulfanyl-4,4-dinitrosobutanoyl]amino]-N,3,3-trimethylbutanamide;2-methylpropane
CID 141885349
(3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide
CID 144125763
tert-butyl (2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoate
CID 10530325
(2S,3S)-2-(3,5-dichlorophenyl)sulfanyl-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
CID 10743229
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-N,4-dimethylpentanamide
CID 45900937

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide (CID 11799315) is (2S,3S)-3-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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-(3,5-dichlorophenyl)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](Sc1cc(Cl)cc(Cl)c1)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2S,3S)-3-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
The InChIKey is WTCZFDOCEWZMII-IXDOHACOSA-N. The full InChI is InChI=1S/C21H31Cl2N3O4S/c1-11(2)7-15(18(27)25-17(20(29)24-6)21(3,4)5)16(19(28)26-30)31-14-9-12(22)8-13(23)10-14/h8-11,15-17,30H,7H2,1-6H3,(H,24,29)(H,25,27)(H,26,28)/t15-,16+,17-/m1/s1.
What are the key properties of (2S,3S)-3-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide?
(2S,3S)-3-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide has a molecular weight of 492.47 g/mol, XLogP of 3.90, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-(3,5-dichlorophenyl)sulfanyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide is sourced from PubChem (CID 11799315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).