sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride

C21H40NNaO6 — CID 174513542

IUPACsodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride
SMILESCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OCCCCO.[H-].[Na+]
InChIInChI=1S/C21H39NO6.Na.H/c1-2-3-4-5-6-7-8-9-10-13-19(24)28-20(25)15-14-18(22)21(26)27-17-12-11-16-23;;/h18,23H,2-17,22H2,1H3;;/q;+1;-1/t18-;;/m0../s1
InChIKeyIIQYALPIJKRCME-NTEVMMBTSA-N
MW425.54 g/mol
LogP0.52
Rot. Bonds18

About sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride

sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride (PubChem CID 174513542) has the molecular formula C21H40NNaO6 and a molecular weight of 425.54 g/mol. Its IUPAC name is sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride.

Molecular Properties

Compound Namesodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride
PubChem CID174513542
Molecular FormulaC21H40NNaO6
Molecular Weight425.54 g/mol
Exact Mass425.28
IUPAC Namesodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride
SMILESCCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OCCCCO.[H-].[Na+]
InChIInChI=1S/C21H39NO6.Na.H/c1-2-3-4-5-6-7-8-9-10-13-19(24)28-20(25)15-14-18(22)21(26)27-17-12-11-16-23;;/h18,23H,2-17,22H2,1H3;;/q;+1;-1/t18-;;/m0../s1
InChIKeyIIQYALPIJKRCME-NTEVMMBTSA-N
XLogP0.52
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetrasodium;ditetradecanoyl (2S)-2-aminopentanedioate;hydride
CID 175312951
5-O-dodecanoyl 1-O-octyl 2-aminopentanedioate;dodecyl prop-2-enoate
CID 174437759
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dioctadecanoyl (2S)-2-aminopentanedioate
CID 57221683
sodium;(2S)-2-amino-5-dodecanoyloxy-5-oxopentanoic acid;hydride;hydrochloride
CID 175545509
(8-nonoxy-8-oxooctyl) 2-aminooctanoate
CID 175126875
sodium;(4S)-4-amino-5-dodecoxy-5-oxopentanoic acid;hydride
CID 174776148
dihexadecyl 2-aminopentanedioate;hydrochloride
CID 78067541
sodium (2R)-2-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 87959337
disodium;4-amino-5-oxo-5-pentoxypentanoic acid;hydride
CID 173171637

Frequently Asked Questions

What is the IUPAC name of sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride?
The IUPAC name of sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride (CID 174513542) is sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride.
What is the SMILES notation for sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride?
The canonical SMILES for sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride is CCCCCCCCCCCC(=O)OC(=O)CC[C@H](N)C(=O)OCCCCO.[H-].[Na+].
What is the InChIKey of sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride?
The InChIKey is IIQYALPIJKRCME-NTEVMMBTSA-N. The full InChI is InChI=1S/C21H39NO6.Na.H/c1-2-3-4-5-6-7-8-9-10-13-19(24)28-20(25)15-14-18(22)21(26)27-17-12-11-16-23;;/h18,23H,2-17,22H2,1H3;;/q;+1;-1/t18-;;/m0../s1.
What are the key properties of sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride?
sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride has a molecular weight of 425.54 g/mol, XLogP of 0.52, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-O-dodecanoyl 1-O-(4-hydroxybutyl) (2S)-2-aminopentanedioate;hydride is sourced from PubChem (CID 174513542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).