sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol

C22H42NNaO8 — CID 175411211

IUPACsodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].OCC(O)CO.[Na+]
InChIInChI=1S/C19H35NO5.C3H8O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(24)16(20)14-15-17(21)22;4-1-3(6)2-5;/h16H,2-15,20H2,1H3,(H,21,22);3-6H,1-2H2;/q;;+1/p-1
InChIKeyYGUKYDLEPURXSB-UHFFFAOYSA-M
MW471.57 g/mol
LogP-2.05
Rot. Bonds18

About sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol

sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol (PubChem CID 175411211) has the molecular formula C22H42NNaO8 and a molecular weight of 471.57 g/mol. Its IUPAC name is sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol.

Molecular Properties

Compound Namesodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
PubChem CID175411211
Molecular FormulaC22H42NNaO8
Molecular Weight471.57 g/mol
Exact Mass471.28
IUPAC Namesodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
SMILESCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].OCC(O)CO.[Na+]
InChIInChI=1S/C19H35NO5.C3H8O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(24)16(20)14-15-17(21)22;4-1-3(6)2-5;/h16H,2-15,20H2,1H3,(H,21,22);3-6H,1-2H2;/q;;+1/p-1
InChIKeyYGUKYDLEPURXSB-UHFFFAOYSA-M
XLogP-2.05
TPSA170.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 5-2.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

potassium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 174756989
disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
CID 175234729
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 53472006
disodium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 140516830
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147
potassium (4R)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 90103272
magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 176590264
dipotassium bis((4S)-4-amino-5-hexanoyloxy-5-oxopentanoate)
CID 142746686
sodium (4S)-4-amino-5-[(Z)-octadec-9-enoyl]oxy-5-oxopentanoate
CID 140782213

Frequently Asked Questions

What is the IUPAC name of sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol?
The IUPAC name of sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol (CID 175411211) is sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol.
What is the SMILES notation for sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol?
The canonical SMILES for sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol is CCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].OCC(O)CO.[Na+].
What is the InChIKey of sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol?
The InChIKey is YGUKYDLEPURXSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H35NO5.C3H8O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(23)25-19(24)16(20)14-15-17(21)22;4-1-3(6)2-5;/h16H,2-15,20H2,1H3,(H,21,22);3-6H,1-2H2;/q;;+1/p-1.
What are the key properties of sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol?
sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol has a molecular weight of 471.57 g/mol, XLogP of -2.05, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol is sourced from PubChem (CID 175411211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).