methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride

C21H43ClN2O3 — CID 42632015

IUPACmethyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride
SMILESCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC.Cl
InChIInChI=1S/C21H42N2O3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(24)23-18-15-14-16-19(22)21(25)26-2;/h19H,3-18,22H2,1-2H3,(H,23,24);1H/t19-;/m0./s1
InChIKeyDMVMXAZZSWWSJJ-FYZYNONXSA-N
MW407.04 g/mol
LogP4.90
Rot. Bonds18

About methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride

methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride (PubChem CID 42632015) has the molecular formula C21H43ClN2O3 and a molecular weight of 407.04 g/mol. Its IUPAC name is methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride
PubChem CID42632015
Molecular FormulaC21H43ClN2O3
Molecular Weight407.04 g/mol
Exact Mass406.30
IUPAC Namemethyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride
SMILESCCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC.Cl
InChIInChI=1S/C21H42N2O3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(24)23-18-15-14-16-19(22)21(25)26-2;/h19H,3-18,22H2,1-2H3,(H,23,24);1H/t19-;/m0./s1
InChIKeyDMVMXAZZSWWSJJ-FYZYNONXSA-N
XLogP4.90
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.04
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride (CID 42632015) is methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride is CCCCCCCCCCCCCC(=O)NCCCC[C@H](N)C(=O)OC.Cl.
What is the InChIKey of methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride?
The InChIKey is DMVMXAZZSWWSJJ-FYZYNONXSA-N. The full InChI is InChI=1S/C21H42N2O3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-17-20(24)23-18-15-14-16-19(22)21(25)26-2;/h19H,3-18,22H2,1-2H3,(H,23,24);1H/t19-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride?
methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride has a molecular weight of 407.04 g/mol, XLogP of 4.90, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-6-(tetradecanoylamino)hexanoate;hydrochloride is sourced from PubChem (CID 42632015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).