(2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid

C14H27NO2 — CID 122044862

IUPAC(2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid
SMILESCCCC[C@H](NC(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C14H27NO2/c1-5-6-10-13(14(16)17)15-12(4)9-7-8-11(2)3/h8,12-13,15H,5-7,9-10H2,1-4H3,(H,16,17)/t12?,13-/m0/s1
InChIKeyXQUVFMCEBXAFNN-ABLWVSNPSA-N
MW241.37 g/mol
LogP3.35
Rot. Bonds9

About (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid

(2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid (PubChem CID 122044862) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid
PubChem CID122044862
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid
SMILESCCCC[C@H](NC(C)CCC=C(C)C)C(=O)O
InChIInChI=1S/C14H27NO2/c1-5-6-10-13(14(16)17)15-12(4)9-7-8-11(2)3/h8,12-13,15H,5-7,9-10H2,1-4H3,(H,16,17)/t12?,13-/m0/s1
InChIKeyXQUVFMCEBXAFNN-ABLWVSNPSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(6-methylhept-5-en-2-ylamino)hexanoic acid
CID 122039686
2-(4-hydroxybutan-2-ylamino)hexanoic acid
CID 103262235
2-(pentan-2-ylamino)hexanoic acid
CID 103231809
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
(2S)-2-(6-methylhept-5-en-2-ylamino)-3-phenylpropanoic acid
CID 122037703
(2S)-2-(4,4-dimethylpentan-2-ylamino)hexanoic acid
CID 122044614
2-(4-cyclopropylbutan-2-ylamino)hexanoic acid
CID 122039580
2-(1-propan-2-yloxypropan-2-ylamino)hexanoic acid
CID 122039513
(2R)-N-butyl-6-methylhept-5-en-2-amine
CID 121451100
2-(propan-2-ylamino)heptanoic acid
CID 43754297
(2S)-2-(heptadecan-2-ylamino)pentanedioic acid
CID 121284331
5-methoxy-2-(pentan-2-ylamino)pentanoic acid
CID 107886535

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid?
The IUPAC name of (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid (CID 122044862) is (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid is CCCC[C@H](NC(C)CCC=C(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid?
The InChIKey is XQUVFMCEBXAFNN-ABLWVSNPSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-6-10-13(14(16)17)15-12(4)9-7-8-11(2)3/h8,12-13,15H,5-7,9-10H2,1-4H3,(H,16,17)/t12?,13-/m0/s1.
What are the key properties of (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid?
(2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid has a molecular weight of 241.37 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methylhept-5-en-2-ylamino)hexanoic acid is sourced from PubChem (CID 122044862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).