(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide

C21H33N3O4S — CID 10550226

IUPAC(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](Sc1ccccc1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H33N3O4S/c1-13(2)12-15(18(25)23-17(20(27)22-6)21(3,4)5)16(19(26)24-28)29-14-10-8-7-9-11-14/h7-11,13,15-17,28H,12H2,1-6H3,(H,22,27)(H,23,25)(H,24,26)/t15-,16-,17-/m1/s1
InChIKeyNSRKIPODZNWSLP-BRWVUGGUSA-N
MW423.58 g/mol
LogP2.59
Rot. Bonds9

About (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide

(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide (PubChem CID 10550226) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide.

Molecular Properties

Compound Name(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide
PubChem CID10550226
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](Sc1ccccc1)C(=O)NO)C(C)(C)C
InChIInChI=1S/C21H33N3O4S/c1-13(2)12-15(18(25)23-17(20(27)22-6)21(3,4)5)16(19(26)24-28)29-14-10-8-7-9-11-14/h7-11,13,15-17,28H,12H2,1-6H3,(H,22,27)(H,23,25)(H,24,26)/t15-,16-,17-/m1/s1
InChIKeyNSRKIPODZNWSLP-BRWVUGGUSA-N
XLogP2.59
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.59
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,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide?
The IUPAC name of (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide (CID 10550226) is (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide.
What is the SMILES notation for (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide?
The canonical SMILES for (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](Sc1ccccc1)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide?
The InChIKey is NSRKIPODZNWSLP-BRWVUGGUSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-13(2)12-15(18(25)23-17(20(27)22-6)21(3,4)5)16(19(26)24-28)29-14-10-8-7-9-11-14/h7-11,13,15-17,28H,12H2,1-6H3,(H,22,27)(H,23,25)(H,24,26)/t15-,16-,17-/m1/s1.
What are the key properties of (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide?
(2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide has a molecular weight of 423.58 g/mol, XLogP of 2.59, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)-3-phenylsulfanylbutanediamide is sourced from PubChem (CID 10550226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).