methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride

C25H49ClN2O3 — CID 155549500

IUPACmethyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.Cl
InChIInChI=1S/C25H48N2O3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26;/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28);1H/b11-10-;/t23-;/m0./s1
InChIKeyNLJNGQBJOSDGQP-PYWJUKQHSA-N
MW461.13 g/mol
LogP6.23
Rot. Bonds21

About methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride

methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride (PubChem CID 155549500) has the molecular formula C25H49ClN2O3 and a molecular weight of 461.13 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride
PubChem CID155549500
Molecular FormulaC25H49ClN2O3
Molecular Weight461.13 g/mol
Exact Mass460.34
IUPAC Namemethyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.Cl
InChIInChI=1S/C25H48N2O3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26;/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28);1H/b11-10-;/t23-;/m0./s1
InChIKeyNLJNGQBJOSDGQP-PYWJUKQHSA-N
XLogP6.23
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.13
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride?
The IUPAC name of methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride (CID 155549500) is methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride?
The canonical SMILES for methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCCCN)C(=O)OC.Cl.
What is the InChIKey of methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride?
The InChIKey is NLJNGQBJOSDGQP-PYWJUKQHSA-N. The full InChI is InChI=1S/C25H48N2O3.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24(28)27-23(25(29)30-2)20-18-19-22-26;/h10-11,23H,3-9,12-22,26H2,1-2H3,(H,27,28);1H/b11-10-;/t23-;/m0./s1.
What are the key properties of methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride?
methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride has a molecular weight of 461.13 g/mol, XLogP of 6.23, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride is sourced from PubChem (CID 155549500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).