sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate

C21H38NNaO5 — CID 87091450

IUPACsodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+]
InChIInChI=1S/C21H39NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-21(26)18(22)16-17-19(23)24;/h18H,2-17,22H2,1H3,(H,23,24);/q;+1/p-1/t18-;/m0./s1
InChIKeyDFRANOYTKQJRND-FERBBOLQSA-M
MW407.53 g/mol
LogP0.40
Rot. Bonds18

About sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate

sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate (PubChem CID 87091450) has the molecular formula C21H38NNaO5 and a molecular weight of 407.53 g/mol. Its IUPAC name is sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate.

Molecular Properties

Compound Namesodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
PubChem CID87091450
Molecular FormulaC21H38NNaO5
Molecular Weight407.53 g/mol
Exact Mass407.26
IUPAC Namesodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+]
InChIInChI=1S/C21H39NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-21(26)18(22)16-17-19(23)24;/h18H,2-17,22H2,1H3,(H,23,24);/q;+1/p-1/t18-;/m0./s1
InChIKeyDFRANOYTKQJRND-FERBBOLQSA-M
XLogP0.40
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 50.40
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-oxo-5-tetradecanoyloxypentanoate
CID 57349620
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
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 (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate?
The IUPAC name of sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate (CID 87091450) is sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate.
What is the SMILES notation for sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate?
The canonical SMILES for sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate is CCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate?
The InChIKey is DFRANOYTKQJRND-FERBBOLQSA-M. The full InChI is InChI=1S/C21H39NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(25)27-21(26)18(22)16-17-19(23)24;/h18H,2-17,22H2,1H3,(H,23,24);/q;+1/p-1/t18-;/m0./s1.
What are the key properties of sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate?
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate has a molecular weight of 407.53 g/mol, XLogP of 0.40, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate is sourced from PubChem (CID 87091450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).