(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride

C22H43ClN2O3 — CID 155558759

IUPAC(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN)C(=O)O.Cl
InChIInChI=1S/C22H42N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(18-19-23)22(26)27;/h9-10,20H,2-8,11-19,23H2,1H3,(H,24,25)(H,26,27);1H/b10-9-;/t20-;/m0./s1
InChIKeyZBMLPZPSXJWDRO-LZUSKFISSA-N
MW419.05 g/mol
LogP5.36
Rot. Bonds19

About (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride

(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride (PubChem CID 155558759) has the molecular formula C22H43ClN2O3 and a molecular weight of 419.05 g/mol. Its IUPAC name is (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride
PubChem CID155558759
Molecular FormulaC22H43ClN2O3
Molecular Weight419.05 g/mol
Exact Mass418.30
IUPAC Name(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN)C(=O)O.Cl
InChIInChI=1S/C22H42N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(18-19-23)22(26)27;/h9-10,20H,2-8,11-19,23H2,1H3,(H,24,25)(H,26,27);1H/b10-9-;/t20-;/m0./s1
InChIKeyZBMLPZPSXJWDRO-LZUSKFISSA-N
XLogP5.36
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.05
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride?
The IUPAC name of (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride (CID 155558759) is (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride?
The canonical SMILES for (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CCN)C(=O)O.Cl.
What is the InChIKey of (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride?
The InChIKey is ZBMLPZPSXJWDRO-LZUSKFISSA-N. The full InChI is InChI=1S/C22H42N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(18-19-23)22(26)27;/h9-10,20H,2-8,11-19,23H2,1H3,(H,24,25)(H,26,27);1H/b10-9-;/t20-;/m0./s1.
What are the key properties of (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride?
(2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride has a molecular weight of 419.05 g/mol, XLogP of 5.36, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-amino-2-[[(Z)-octadec-9-enoyl]amino]butanoic acid;hydrochloride is sourced from PubChem (CID 155558759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).