methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride

C9H19ClN2O3 — CID 2724393

IUPACmethyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCCN)NC(C)=O.Cl
InChIInChI=1S/C9H18N2O3.ClH/c1-7(12)11-8(9(13)14-2)5-3-4-6-10;/h8H,3-6,10H2,1-2H3,(H,11,12);1H/t8-;/m0./s1
InChIKeyPCHGTXYLEAQWOM-QRPNPIFTSA-N
MW238.71 g/mol
LogP0.21
Rot. Bonds6

About methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride

methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride (PubChem CID 2724393) has the molecular formula C9H19ClN2O3 and a molecular weight of 238.71 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride
PubChem CID2724393
Molecular FormulaC9H19ClN2O3
Molecular Weight238.71 g/mol
Exact Mass238.11
IUPAC Namemethyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride
SMILESCOC(=O)[C@H](CCCCN)NC(C)=O.Cl
InChIInChI=1S/C9H18N2O3.ClH/c1-7(12)11-8(9(13)14-2)5-3-4-6-10;/h8H,3-6,10H2,1-2H3,(H,11,12);1H/t8-;/m0./s1
InChIKeyPCHGTXYLEAQWOM-QRPNPIFTSA-N
XLogP0.21
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride 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 methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride (CID 2724393) is methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride is COC(=O)[C@H](CCCCN)NC(C)=O.Cl.
What is the InChIKey of methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride?
The InChIKey is PCHGTXYLEAQWOM-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H18N2O3.ClH/c1-7(12)11-8(9(13)14-2)5-3-4-6-10;/h8H,3-6,10H2,1-2H3,(H,11,12);1H/t8-;/m0./s1.
What are the key properties of methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride?
methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride has a molecular weight of 238.71 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-6-aminohexanoate;hydrochloride is sourced from PubChem (CID 2724393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).