(2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride

C24H47ClN2O3 — CID 155547990

IUPAC(2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCCCN)C(=O)O.Cl
InChIInChI=1S/C24H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25;/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29);1H/b10-9-;/t22-;/m1./s1
InChIKeyBKGLCXGRZULZOA-WXDVXZIVSA-N
MW447.10 g/mol
LogP6.14
Rot. Bonds21

About (2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride

(2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride (PubChem CID 155547990) has the molecular formula C24H47ClN2O3 and a molecular weight of 447.10 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride.

Molecular Properties

Compound Name(2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride
PubChem CID155547990
Molecular FormulaC24H47ClN2O3
Molecular Weight447.10 g/mol
Exact Mass446.33
IUPAC Name(2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCCCN)C(=O)O.Cl
InChIInChI=1S/C24H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25;/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29);1H/b10-9-;/t22-;/m1./s1
InChIKeyBKGLCXGRZULZOA-WXDVXZIVSA-N
XLogP6.14
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.10
LogP ≤ 56.14
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 (2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride?
The IUPAC name of (2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride (CID 155547990) is (2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride.
What is the SMILES notation for (2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride?
The canonical SMILES for (2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCCCN)C(=O)O.Cl.
What is the InChIKey of (2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride?
The InChIKey is BKGLCXGRZULZOA-WXDVXZIVSA-N. The full InChI is InChI=1S/C24H46N2O3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25;/h9-10,22H,2-8,11-21,25H2,1H3,(H,26,27)(H,28,29);1H/b10-9-;/t22-;/m1./s1.
What are the key properties of (2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride?
(2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride has a molecular weight of 447.10 g/mol, XLogP of 6.14, 21 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoic acid;hydrochloride is sourced from PubChem (CID 155547990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).