(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride

C21H41ClN2O3 — CID 155550276

IUPAC(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CN)C(=O)O.Cl
InChIInChI=1S/C21H40N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(18-22)21(25)26;/h9-10,19H,2-8,11-18,22H2,1H3,(H,23,24)(H,25,26);1H/b10-9-;/t19-;/m0./s1
InChIKeyJARXWPOVWPCQJZ-PUXKSNPUSA-N
MW405.02 g/mol
LogP4.97
Rot. Bonds18

About (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride

(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride (PubChem CID 155550276) has the molecular formula C21H41ClN2O3 and a molecular weight of 405.02 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
PubChem CID155550276
Molecular FormulaC21H41ClN2O3
Molecular Weight405.02 g/mol
Exact Mass404.28
IUPAC Name(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CN)C(=O)O.Cl
InChIInChI=1S/C21H40N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(18-22)21(25)26;/h9-10,19H,2-8,11-18,22H2,1H3,(H,23,24)(H,25,26);1H/b10-9-;/t19-;/m0./s1
InChIKeyJARXWPOVWPCQJZ-PUXKSNPUSA-N
XLogP4.97
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.02
LogP ≤ 54.97
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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Related Compounds

3-amino-2-(hexadecanoylamino)propanoic acid
CID 155315524
2-(octadec-9-enoylamino)butanoic acid
CID 85040613
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-5-amino-2-[[(Z)-pentadec-9-enoyl]amino]pentanoic acid
CID 171116957
(2S)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]propanoic acid
CID 171117019
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
(2S)-4-amino-4-oxo-2-[[(Z)-pentadec-9-enoyl]amino]butanoic acid
CID 171116631
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
5-amino-2-(nonadec-9-enoylamino)-5-oxopentanoic acid
CID 123328300
(2S)-5-amino-2-[[(Z)-icos-11-enoyl]amino]-5-oxopentanoic acid
CID 171116799
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
methane;4-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
CID 157439581

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride?
The IUPAC name of (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride (CID 155550276) is (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CN)C(=O)O.Cl.
What is the InChIKey of (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride?
The InChIKey is JARXWPOVWPCQJZ-PUXKSNPUSA-N. The full InChI is InChI=1S/C21H40N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)23-19(18-22)21(25)26;/h9-10,19H,2-8,11-18,22H2,1H3,(H,23,24)(H,25,26);1H/b10-9-;/t19-;/m0./s1.
What are the key properties of (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride?
(2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride has a molecular weight of 405.02 g/mol, XLogP of 4.97, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 155550276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).