(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid

C10H19NO3 — CID 54153542

IUPAC(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid
SMILESCCC=C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h5-9,11-12H,4H2,1-3H3,(H,13,14)/t7-,8+,9-/m1/s1
InChIKeyOJKODEIWYUKXIM-HRDYMLBCSA-N
MW201.27 g/mol
LogP0.62
Rot. Bonds6

About (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid

(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid (PubChem CID 54153542) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid.

Molecular Properties

Compound Name(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid
PubChem CID54153542
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid
SMILESCCC=C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)O
InChIInChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h5-9,11-12H,4H2,1-3H3,(H,13,14)/t7-,8+,9-/m1/s1
InChIKeyOJKODEIWYUKXIM-HRDYMLBCSA-N
XLogP0.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid?
The IUPAC name of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid (CID 54153542) is (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid.
What is the SMILES notation for (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid?
The canonical SMILES for (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid is CCC=C[C@@H](C)[C@@H](O)[C@H](NC)C(=O)O.
What is the InChIKey of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid?
The InChIKey is OJKODEIWYUKXIM-HRDYMLBCSA-N. The full InChI is InChI=1S/C10H19NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h5-9,11-12H,4H2,1-3H3,(H,13,14)/t7-,8+,9-/m1/s1.
What are the key properties of (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid?
(2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-5-enoic acid is sourced from PubChem (CID 54153542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).