disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate

C33H65NNa2O8S — CID 174915742

IUPACdisodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C21H41NO4.C12H26O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-20(23)17-16-19(22)21(24)25;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h19H,2-18,22H2,1H3,(H,24,25);2-12H2,1H3,(H,13,14,15);;/q;;2*+1/p-2/t19-;;;/m0.../s1
InChIKeyKNJFFUXSDNHTPX-VLEZWVESSA-L
MW681.93 g/mol
LogP1.26
Rot. Bonds31

About disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate

disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate (PubChem CID 174915742) has the molecular formula C33H65NNa2O8S and a molecular weight of 681.93 g/mol. Its IUPAC name is disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate.

Molecular Properties

Compound Namedisodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate
PubChem CID174915742
Molecular FormulaC33H65NNa2O8S
Molecular Weight681.93 g/mol
Exact Mass681.42
IUPAC Namedisodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate
SMILESCCCCCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C21H41NO4.C12H26O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-20(23)17-16-19(22)21(24)25;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h19H,2-18,22H2,1H3,(H,24,25);2-12H2,1H3,(H,13,14,15);;/q;;2*+1/p-2/t19-;;;/m0.../s1
InChIKeyKNJFFUXSDNHTPX-VLEZWVESSA-L
XLogP1.26
TPSA158.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.93
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

potassium (2S)-2-amino-5-octadecoxy-5-oxopentanoate
CID 174758136
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
sodium (2R)-2-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 87959337
sodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoic acid;hydride
CID 175297961
sodium;1,4-dioctoxy-1,4-dioxobutane-2-sulfonic acid;dodecyl sulfate
CID 161323321
heptyl 4-amino-5-oxohexanoate
CID 145221030
(2R)-2-amino-5-octoxy-5-oxopentanoic acid
CID 98550174
dipentyl (2S)-2-aminopentanedioate;hydrochloride
CID 139951057
potassium;sodium;(2S)-2-amino-5-octadecoxy-5-oxopentanoic acid;hydride
CID 175396925

Frequently Asked Questions

What is the IUPAC name of disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate?
The IUPAC name of disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate (CID 174915742) is disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate.
What is the SMILES notation for disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate?
The canonical SMILES for disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate is CCCCCCCCCCCCCCCCOC(=O)CC[C@H](N)C(=O)[O-].CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate?
The InChIKey is KNJFFUXSDNHTPX-VLEZWVESSA-L. The full InChI is InChI=1S/C21H41NO4.C12H26O4S.2Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-26-20(23)17-16-19(22)21(24)25;1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;;/h19H,2-18,22H2,1H3,(H,24,25);2-12H2,1H3,(H,13,14,15);;/q;;2*+1/p-2/t19-;;;/m0.../s1.
What are the key properties of disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate?
disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate has a molecular weight of 681.93 g/mol, XLogP of 1.26, 31 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(2S)-2-amino-5-hexadecoxy-5-oxopentanoate;dodecyl sulfate is sourced from PubChem (CID 174915742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).