(E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide

C17H33N3O3 — CID 87660238

IUPAC(E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide
SMILESCNC(=O)[C@@H](N[C@H](/C=C(\C)C(=O)N(C)OC)C(C)C)C(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-11(2)13(10-12(3)16(22)20(8)23-9)19-14(15(21)18-7)17(4,5)6/h10-11,13-14,19H,1-9H3,(H,18,21)/b12-10+/t13-,14-/m1/s1
InChIKeyWWYYSGMIZNWASJ-XMNZZIDVSA-N
MW327.47 g/mol
LogP1.73
Rot. Bonds7

About (E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide

(E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide (PubChem CID 87660238) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is (E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide.

Molecular Properties

Compound Name(E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide
PubChem CID87660238
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC Name(E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide
SMILESCNC(=O)[C@@H](N[C@H](/C=C(\C)C(=O)N(C)OC)C(C)C)C(C)(C)C
InChIInChI=1S/C17H33N3O3/c1-11(2)13(10-12(3)16(22)20(8)23-9)19-14(15(21)18-7)17(4,5)6/h10-11,13-14,19H,1-9H3,(H,18,21)/b12-10+/t13-,14-/m1/s1
InChIKeyWWYYSGMIZNWASJ-XMNZZIDVSA-N
XLogP1.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 88892477
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CID 90400138
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CID 140485328

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide?
The IUPAC name of (E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide (CID 87660238) is (E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide.
What is the SMILES notation for (E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide?
The canonical SMILES for (E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide is CNC(=O)[C@@H](N[C@H](/C=C(\C)C(=O)N(C)OC)C(C)C)C(C)(C)C.
What is the InChIKey of (E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide?
The InChIKey is WWYYSGMIZNWASJ-XMNZZIDVSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-11(2)13(10-12(3)16(22)20(8)23-9)19-14(15(21)18-7)17(4,5)6/h10-11,13-14,19H,1-9H3,(H,18,21)/b12-10+/t13-,14-/m1/s1.
What are the key properties of (E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide?
(E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide has a molecular weight of 327.47 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-4-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]amino]-N-methoxy-N,2,5-trimethylhex-2-enamide is sourced from PubChem (CID 87660238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).