(E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid

C9H17NO2 — CID 15342281

IUPAC(E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid
SMILESCN[C@H](/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)8(10-4)5-7(3)9(11)12/h5-6,8,10H,1-4H3,(H,11,12)/b7-5+/t8-/m1/s1
InChIKeyBXJVQBBLPBXDAY-WVXIBAHESA-N
MW171.24 g/mol
LogP1.26
Rot. Bonds4

About (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid

(E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid (PubChem CID 15342281) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid.

Molecular Properties

Compound Name(E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid
PubChem CID15342281
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid
SMILESCN[C@H](/C=C(\C)C(=O)O)C(C)C
InChIInChI=1S/C9H17NO2/c1-6(2)8(10-4)5-7(3)9(11)12/h5-6,8,10H,1-4H3,(H,11,12)/b7-5+/t8-/m1/s1
InChIKeyBXJVQBBLPBXDAY-WVXIBAHESA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-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 (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid?
The IUPAC name of (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid (CID 15342281) is (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid.
What is the SMILES notation for (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid?
The canonical SMILES for (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid is CN[C@H](/C=C(\C)C(=O)O)C(C)C.
What is the InChIKey of (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid?
The InChIKey is BXJVQBBLPBXDAY-WVXIBAHESA-N. The full InChI is InChI=1S/C9H17NO2/c1-6(2)8(10-4)5-7(3)9(11)12/h5-6,8,10H,1-4H3,(H,11,12)/b7-5+/t8-/m1/s1.
What are the key properties of (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid?
(E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-2,5-dimethyl-4-(methylamino)hex-2-enoic acid is sourced from PubChem (CID 15342281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).