(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide

C19H29N3O6 — CID 135665111

IUPAC(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@@H](CO)C(=O)NO)C(C)(C)C
InChIInChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14-,15-/m1/s1
InChIKeyIOLRUMINDIUCLJ-RBSFLKMASA-N
MW395.46 g/mol
LogP0.17
Rot. Bonds8

About (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide

(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide (PubChem CID 135665111) has the molecular formula C19H29N3O6 and a molecular weight of 395.46 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide.

Molecular Properties

Compound Name(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide
PubChem CID135665111
Molecular FormulaC19H29N3O6
Molecular Weight395.46 g/mol
Exact Mass395.21
IUPAC Name(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide
SMILESCNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@@H](CO)C(=O)NO)C(C)(C)C
InChIInChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14-,15-/m1/s1
InChIKeyIOLRUMINDIUCLJ-RBSFLKMASA-N
XLogP0.17
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

(3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-6-(4-methoxyphenoxy)hexanoic acid
CID 18395273
(2S)-2-hydroxy-2-(4-methoxyphenyl)-N-methylacetamide
CID 92859938
2-(4-methoxyphenyl)-3-methyl-N-(2-methylpropyl)butanamide
CID 110316901
2-(4-methoxyphenyl)-N-methyl-2-(methylamino)acetamide
CID 82470540
2-(4-methoxyphenyl)-3-methyl-N-(3-methylbutyl)butanamide
CID 110316942
2-amino-2-(4-methoxyphenyl)-N-[2-(methylcarbamoylamino)ethyl]acetamide
CID 166322841
(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-2-(hydroxymethyl)-N-(4-methoxyphenyl)hexanamide
CID 129145601
4-[[[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-methylamino]methyl]-N-methylbenzamide
CID 95625779
methyl 4-[[2-(4-methoxyphenyl)-3-methylbutanoyl]amino]benzoate
CID 110316959
(2R,3S)-3-[3-(dimethylamino)propoxy]-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(naphthalen-2-ylmethyl)butanediamide
CID 59913833
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
N-hydroxy-3,3-bis(4-methoxyphenyl)propanamide
CID 57246344

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide?
The IUPAC name of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide (CID 135665111) is (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide.
What is the SMILES notation for (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide?
The canonical SMILES for (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide is CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@@H](CO)C(=O)NO)C(C)(C)C.
What is the InChIKey of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide?
The InChIKey is IOLRUMINDIUCLJ-RBSFLKMASA-N. The full InChI is InChI=1S/C19H29N3O6/c1-19(2,3)15(18(26)20-4)21-17(25)14(13(10-23)16(24)22-27)11-6-8-12(28-5)9-7-11/h6-9,13-15,23,27H,10H2,1-5H3,(H,20,26)(H,21,25)(H,22,24)/t13-,14-,15-/m1/s1.
What are the key properties of (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide?
(2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide has a molecular weight of 395.46 g/mol, XLogP of 0.17, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-3-(hydroxymethyl)-2-(4-methoxyphenyl)butanediamide is sourced from PubChem (CID 135665111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).