[(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate

C17H30N2O4 — CID 90430056

IUPAC[(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate
SMILESC/C=C/C[C@@H](C)[C@@H](OC(C)=O)C(C(N)=O)N(C)C(=O)CC(C)C
InChIInChI=1S/C17H30N2O4/c1-7-8-9-12(4)16(23-13(5)20)15(17(18)22)19(6)14(21)10-11(2)3/h7-8,11-12,15-16H,9-10H2,1-6H3,(H2,18,22)/b8-7+/t12-,15?,16-/m1/s1
InChIKeyFKNHNWGIFPZJJX-AXOMBPLISA-N
MW326.44 g/mol
LogP1.88
Rot. Bonds9

About [(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate

[(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate (PubChem CID 90430056) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is [(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate
PubChem CID90430056
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Name[(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate
SMILESC/C=C/C[C@@H](C)[C@@H](OC(C)=O)C(C(N)=O)N(C)C(=O)CC(C)C
InChIInChI=1S/C17H30N2O4/c1-7-8-9-12(4)16(23-13(5)20)15(17(18)22)19(6)14(21)10-11(2)3/h7-8,11-12,15-16H,9-10H2,1-6H3,(H2,18,22)/b8-7+/t12-,15?,16-/m1/s1
InChIKeyFKNHNWGIFPZJJX-AXOMBPLISA-N
XLogP1.88
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,3S,4R)-3,4-dimethyloct-6-enamide
CID 89087152
(E,2S,3R,4R)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-hydroxy-4-methyloct-6-enamide
CID 126593758
[9-(dimethylamino)-3-methyl-9-oxonon-5-en-2-yl] acetate
CID 91327925
(E)-2-methylhex-4-enamide
CID 126589197
4-methyl-2-[[4-methyl-3-[methyl(4-methylpentanoyl)amino]pentan-2-ylidene]amino]oct-6-enamide
CID 91438819
4-methyloct-6-en-2-one
CID 54170853
2-methylpropyl 2-methylhex-4-enoate
CID 141352249
lithium (2S)-3-methyl-2-[methyl(3-methylbutanoyl)amino]butanoate
CID 139750048
(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 5289446
(E)-2-(dimethylamino)-4-methyloct-6-enamide
CID 144611499
2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 3371803
N-carbamoyl-N,3-dimethylbutanamide
CID 121479139

Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate?
The IUPAC name of [(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate (CID 90430056) is [(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate.
What is the SMILES notation for [(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate?
The canonical SMILES for [(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate is C/C=C/C[C@@H](C)[C@@H](OC(C)=O)C(C(N)=O)N(C)C(=O)CC(C)C.
What is the InChIKey of [(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate?
The InChIKey is FKNHNWGIFPZJJX-AXOMBPLISA-N. The full InChI is InChI=1S/C17H30N2O4/c1-7-8-9-12(4)16(23-13(5)20)15(17(18)22)19(6)14(21)10-11(2)3/h7-8,11-12,15-16H,9-10H2,1-6H3,(H2,18,22)/b8-7+/t12-,15?,16-/m1/s1.
What are the key properties of [(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate?
[(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate has a molecular weight of 326.44 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-1-amino-4-methyl-2-[methyl(3-methylbutanoyl)amino]-1-oxooct-6-en-3-yl] acetate is sourced from PubChem (CID 90430056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).