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

C19H37N3O4 — CID 10474389

IUPAC(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
SMILESCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C19H37N3O4/c1-6-7-8-9-10-11-12-14(13-15(23)22-26)17(24)21-16(18(25)20-5)19(2,3)4/h14,16,26H,6-13H2,1-5H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16-/m1/s1
InChIKeyGWXMWHCYBJJJND-GDBMZVCRSA-N
MW371.52 g/mol
LogP2.53
Rot. Bonds12

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

(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide (PubChem CID 10474389) has the molecular formula C19H37N3O4 and a molecular weight of 371.52 g/mol. Its IUPAC name is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
PubChem CID10474389
Molecular FormulaC19H37N3O4
Molecular Weight371.52 g/mol
Exact Mass371.28
IUPAC Name(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide
SMILESCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C
InChIInChI=1S/C19H37N3O4/c1-6-7-8-9-10-11-12-14(13-15(23)22-26)17(24)21-16(18(25)20-5)19(2,3)4/h14,16,26H,6-13H2,1-5H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16-/m1/s1
InChIKeyGWXMWHCYBJJJND-GDBMZVCRSA-N
XLogP2.53
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(2R)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-methylbutanediamide
CID 135172784
(3R)-3-[[3,3-dimethyl-1-oxo-1-(2,4,4-trimethylpentan-2-ylamino)butan-2-yl]carbamoyl]dodecanoic acid
CID 10528294
3-[[4-carboxy-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]nonanoic acid
CID 163744239
2-[3-(3-tert-butyl-4-phenylphenyl)propyl]-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxybutanediamide
CID 127044680
[2-[2-[2-(hydroxyamino)-2-oxoethyl]undecanoylamino]-3-methyl-3-methylsulfanylbutyl] acetate
CID 139749849
N-methyl-2-octadecylbutanediamide
CID 88809525
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide;3-[2-(dithiolan-4-yl)ethyl]-N-hydroxy-5-methylhexanamide
CID 158507208
2-ethyl-N-methyltetradecanamide
CID 161072731
2-hexyl-N-hydroxyoctanamide
CID 139661264
2-octylbutanedihydrazide
CID 19764915
(2R)-N-[(2S)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-[4-(chloromethyl)phenyl]propyl]-N'-hydroxybutanediamide
CID 54075386
(3R)-3-[[(1R)-2-(methylamino)-2-oxo-1-phenylethyl]carbamoyl]dodecanoic acid
CID 59121084

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide?
The IUPAC name of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide (CID 10474389) is (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide.
What is the SMILES notation for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide?
The canonical SMILES for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide is CCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C.
What is the InChIKey of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide?
The InChIKey is GWXMWHCYBJJJND-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H37N3O4/c1-6-7-8-9-10-11-12-14(13-15(23)22-26)17(24)21-16(18(25)20-5)19(2,3)4/h14,16,26H,6-13H2,1-5H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16-/m1/s1.
What are the key properties of (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide?
(2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide has a molecular weight of 371.52 g/mol, XLogP of 2.53, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-N'-hydroxy-2-octylbutanediamide is sourced from PubChem (CID 10474389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).