sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate

C22H42NNaO4 — CID 175594559

IUPACsodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCCCCCCCC(C)OC(=O)CCNCCC(=O)[O-].[Na+]
InChIInChI=1S/C22H43NO4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2)27-22(26)17-19-23-18-16-21(24)25;/h20,23H,3-19H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyHRTMXFCIVJDQIR-UHFFFAOYSA-M
MW407.57 g/mol
LogP1.13
Rot. Bonds20

About sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate

sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate (PubChem CID 175594559) has the molecular formula C22H42NNaO4 and a molecular weight of 407.57 g/mol. Its IUPAC name is sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate.

Molecular Properties

Compound Namesodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate
PubChem CID175594559
Molecular FormulaC22H42NNaO4
Molecular Weight407.57 g/mol
Exact Mass407.30
IUPAC Namesodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate
SMILESCCCCCCCCCCCCCCC(C)OC(=O)CCNCCC(=O)[O-].[Na+]
InChIInChI=1S/C22H43NO4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2)27-22(26)17-19-23-18-16-21(24)25;/h20,23H,3-19H2,1-2H3,(H,24,25);/q;+1/p-1
InChIKeyHRTMXFCIVJDQIR-UHFFFAOYSA-M
XLogP1.13
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.57
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-oxo-2-tetradecan-2-yloxyethyl)amino]acetate
CID 23266850
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705
nonan-2-yl butanoate
CID 551252
decan-2-yl 8-(2-hydroxyethylamino)octanoate
CID 140916939
4-O-decan-2-yl 1-O-pentan-2-yl butanedioate
CID 91702306
decan-2-yl 8-(9-heptadecan-9-yloxynonylamino)octanoate
CID 153370669
CID 165051980
CID 165051980

Frequently Asked Questions

What is the IUPAC name of sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate?
The IUPAC name of sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate (CID 175594559) is sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate.
What is the SMILES notation for sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate?
The canonical SMILES for sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate is CCCCCCCCCCCCCCC(C)OC(=O)CCNCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate?
The InChIKey is HRTMXFCIVJDQIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H43NO4.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20(2)27-22(26)17-19-23-18-16-21(24)25;/h20,23H,3-19H2,1-2H3,(H,24,25);/q;+1/p-1.
What are the key properties of sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate?
sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate has a molecular weight of 407.57 g/mol, XLogP of 1.13, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(3-hexadecan-2-yloxy-3-oxopropyl)amino]propanoate is sourced from PubChem (CID 175594559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).