sodium 4-amino-5-icosanoyloxy-5-oxopentanoate

C25H46NNaO5 — CID 175190767

IUPACsodium 4-amino-5-icosanoyloxy-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Na+]
InChIInChI=1S/C25H47NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)31-25(30)22(26)20-21-23(27)28;/h22H,2-21,26H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyQSSOOZYBQKTDAN-UHFFFAOYSA-M
MW463.64 g/mol
LogP1.96
Rot. Bonds22

About sodium 4-amino-5-icosanoyloxy-5-oxopentanoate

sodium 4-amino-5-icosanoyloxy-5-oxopentanoate (PubChem CID 175190767) has the molecular formula C25H46NNaO5 and a molecular weight of 463.64 g/mol. Its IUPAC name is sodium 4-amino-5-icosanoyloxy-5-oxopentanoate.

Molecular Properties

Compound Namesodium 4-amino-5-icosanoyloxy-5-oxopentanoate
PubChem CID175190767
Molecular FormulaC25H46NNaO5
Molecular Weight463.64 g/mol
Exact Mass463.33
IUPAC Namesodium 4-amino-5-icosanoyloxy-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Na+]
InChIInChI=1S/C25H47NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)31-25(30)22(26)20-21-23(27)28;/h22H,2-21,26H2,1H3,(H,27,28);/q;+1/p-1
InChIKeyQSSOOZYBQKTDAN-UHFFFAOYSA-M
XLogP1.96
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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-hexadecanoyloxy-5-oxopentanoate
CID 87091450
sodium (4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate
CID 57349620
disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
CID 175234729
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;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 175411211
sodium (4S)-4-amino-5-[(Z)-octadec-9-enoyl]oxy-5-oxopentanoate
CID 140782213
potassium;4-amino-5-oxo-5-tetradecanoyloxypentanoate;propane-1,2,3-triol
CID 174756989

Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-5-icosanoyloxy-5-oxopentanoate?
The IUPAC name of sodium 4-amino-5-icosanoyloxy-5-oxopentanoate (CID 175190767) is sodium 4-amino-5-icosanoyloxy-5-oxopentanoate.
What is the SMILES notation for sodium 4-amino-5-icosanoyloxy-5-oxopentanoate?
The canonical SMILES for sodium 4-amino-5-icosanoyloxy-5-oxopentanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium 4-amino-5-icosanoyloxy-5-oxopentanoate?
The InChIKey is QSSOOZYBQKTDAN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H47NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)31-25(30)22(26)20-21-23(27)28;/h22H,2-21,26H2,1H3,(H,27,28);/q;+1/p-1.
What are the key properties of sodium 4-amino-5-icosanoyloxy-5-oxopentanoate?
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate has a molecular weight of 463.64 g/mol, XLogP of 1.96, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-5-icosanoyloxy-5-oxopentanoate is sourced from PubChem (CID 175190767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).