(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid

C11H21NO3 — CID 155352131

IUPAC(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](CC(=O)O)NC
InChIInChI=1S/C11H21NO3/c1-4-5-6-8(2)11(15)9(12-3)7-10(13)14/h4-5,8-9,11-12,15H,6-7H2,1-3H3,(H,13,14)/b5-4+/t8-,9+,11-/m1/s1
InChIKeyQCKXFWPVKGQDHM-RIYCMKSISA-N
MW215.29 g/mol
LogP1.01
Rot. Bonds7

About (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid

(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid (PubChem CID 155352131) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid.

Molecular Properties

Compound Name(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid
PubChem CID155352131
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid
SMILESC/C=C/C[C@@H](C)[C@@H](O)[C@H](CC(=O)O)NC
InChIInChI=1S/C11H21NO3/c1-4-5-6-8(2)11(15)9(12-3)7-10(13)14/h4-5,8-9,11-12,15H,6-7H2,1-3H3,(H,13,14)/b5-4+/t8-,9+,11-/m1/s1
InChIKeyQCKXFWPVKGQDHM-RIYCMKSISA-N
XLogP1.01
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid with MolForge

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Related Compounds

(E)-3-hydroxy-4-methyloct-6-enoic acid
CID 87602853
methyl (E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoate
CID 15735829
(E,2S,3R,4R)-2-amino-3-hydroxy-4-methyloct-6-enoic acid
CID 5282047
(3S)-4-methyl-3-(methylamino)pentanoic acid
CID 90425684
ethane;(E)-N,3,4-trimethyloct-6-enamide
CID 144600492
(E,2S,3R,4R)-2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 5289446
2-(dimethylamino)-3-hydroxy-4-methyloct-6-enoic acid
CID 3371803
(3R)-4-methyl-3-(methylamino)pentanoic acid;hydrochloride
CID 87833179
3,10-dihydroxy-4,9-dimethyldodec-6-enedioic acid
CID 156602896
(E,3S,7R,8R)-6-(dimethylamino)-7-hydroxy-2,8-dimethyl-3-(methylamino)dodec-10-ene-4,5-dione
CID 71315130
(E,3R)-3-ethenylhept-5-enoic acid
CID 124566834
(E,3S,4R)-3,4-dimethyloct-6-enamide
CID 89087152

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid?
The IUPAC name of (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid (CID 155352131) is (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid.
What is the SMILES notation for (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid?
The canonical SMILES for (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid is C/C=C/C[C@@H](C)[C@@H](O)[C@H](CC(=O)O)NC.
What is the InChIKey of (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid?
The InChIKey is QCKXFWPVKGQDHM-RIYCMKSISA-N. The full InChI is InChI=1S/C11H21NO3/c1-4-5-6-8(2)11(15)9(12-3)7-10(13)14/h4-5,8-9,11-12,15H,6-7H2,1-3H3,(H,13,14)/b5-4+/t8-,9+,11-/m1/s1.
What are the key properties of (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid?
(E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid has a molecular weight of 215.29 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R,5R)-4-hydroxy-5-methyl-3-(methylamino)non-7-enoic acid is sourced from PubChem (CID 155352131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).