sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate

C17H33N2NaO4 — CID 158887853

IUPACsodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate
SMILESCCCCCCCCCCCC(=O)N(CCO)C(N)CC(=O)[O-].[Na+]
InChIInChI=1S/C17H34N2O4.Na/c1-2-3-4-5-6-7-8-9-10-11-16(21)19(12-13-20)15(18)14-17(22)23;/h15,20H,2-14,18H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyJHQCRJHMNNKPCS-UHFFFAOYSA-M
MW352.45 g/mol
LogP-1.84
Rot. Bonds15

About sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate

sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate (PubChem CID 158887853) has the molecular formula C17H33N2NaO4 and a molecular weight of 352.45 g/mol. Its IUPAC name is sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate
PubChem CID158887853
Molecular FormulaC17H33N2NaO4
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC Namesodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate
SMILESCCCCCCCCCCCC(=O)N(CCO)C(N)CC(=O)[O-].[Na+]
InChIInChI=1S/C17H34N2O4.Na/c1-2-3-4-5-6-7-8-9-10-11-16(21)19(12-13-20)15(18)14-17(22)23;/h15,20H,2-14,18H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyJHQCRJHMNNKPCS-UHFFFAOYSA-M
XLogP-1.84
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 5-1.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(2-hydroxyethyl)-N-pentan-3-ylnonanamide
CID 54994470
(2S)-2-[2-hydroxyethyl(tetradecanoyl)amino]propanoic acid
CID 54563283
sodium 2-[(2-amino-3-oxotetradecyl)-(2-hydroxyethyl)amino]acetate
CID 46935744
sodium 3-[bis(2-hydroxyethyl)carbamoyl]hexadecanoate
CID 101279182
sodium;dodecanoate;ethane-1,2-diol
CID 23720166
disodium;3-[2-[2-carboxylatoethyl(dodecanoyl)amino]ethyl-dodecanoylamino]propanoate
CID 101074604
sodium;dodecan-1-ol;octadecanoate
CID 174506535
sodium heptadecanoate
CID 23663632
sodium pentadecanoate
CID 23663638
sodium hentriacontanoate
CID 139987799
disodium;3-[4-[2-carboxylatoethyl(tridecanoyl)amino]butyl-tridecanoylamino]propanoate
CID 101256932
sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate
CID 155047801

Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate?
The IUPAC name of sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate (CID 158887853) is sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate.
What is the SMILES notation for sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate?
The canonical SMILES for sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate is CCCCCCCCCCCC(=O)N(CCO)C(N)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate?
The InChIKey is JHQCRJHMNNKPCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H34N2O4.Na/c1-2-3-4-5-6-7-8-9-10-11-16(21)19(12-13-20)15(18)14-17(22)23;/h15,20H,2-14,18H2,1H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate?
sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate has a molecular weight of 352.45 g/mol, XLogP of -1.84, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-amino-3-[dodecanoyl(2-hydroxyethyl)amino]propanoate is sourced from PubChem (CID 158887853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).