(E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide

C12H22N2O3 — CID 88930619

IUPAC(E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide
SMILESC/C=C/[C@@H](C)[C@@H](O)[C@@H](C(=O)NC)N(C)C(C)=O
InChIInChI=1S/C12H22N2O3/c1-6-7-8(2)11(16)10(12(17)13-4)14(5)9(3)15/h6-8,10-11,16H,1-5H3,(H,13,17)/b7-6+/t8-,10+,11-/m1/s1
InChIKeyYLSATLAEFCWAGY-HYVPQEEESA-N
MW242.32 g/mol
LogP0.15
Rot. Bonds5

About (E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide

(E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide (PubChem CID 88930619) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide.

Molecular Properties

Compound Name(E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide
PubChem CID88930619
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide
SMILESC/C=C/[C@@H](C)[C@@H](O)[C@@H](C(=O)NC)N(C)C(C)=O
InChIInChI=1S/C12H22N2O3/c1-6-7-8(2)11(16)10(12(17)13-4)14(5)9(3)15/h6-8,10-11,16H,1-5H3,(H,13,17)/b7-6+/t8-,10+,11-/m1/s1
InChIKeyYLSATLAEFCWAGY-HYVPQEEESA-N
XLogP0.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide?
The IUPAC name of (E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide (CID 88930619) is (E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide.
What is the SMILES notation for (E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide?
The canonical SMILES for (E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide is C/C=C/[C@@H](C)[C@@H](O)[C@@H](C(=O)NC)N(C)C(C)=O.
What is the InChIKey of (E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide?
The InChIKey is YLSATLAEFCWAGY-HYVPQEEESA-N. The full InChI is InChI=1S/C12H22N2O3/c1-6-7-8(2)11(16)10(12(17)13-4)14(5)9(3)15/h6-8,10-11,16H,1-5H3,(H,13,17)/b7-6+/t8-,10+,11-/m1/s1.
What are the key properties of (E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide?
(E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide has a molecular weight of 242.32 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R,4R)-2-[acetyl(methyl)amino]-3-hydroxy-N,4-dimethylhept-5-enamide is sourced from PubChem (CID 88930619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).