sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate

C24H44NNaO5 — CID 87607616

IUPACsodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate
SMILESCCCCCCCCCCCCCC(=O)C(CCCC)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+]
InChIInChI=1S/C24H45NO5.Na/c1-3-5-7-8-9-10-11-12-13-14-15-16-21(26)22(17-6-4-2)30-24(29)20(25)18-19-23(27)28;/h20,22H,3-19,25H2,1-2H3,(H,27,28);/q;+1/p-1/t20-,22?;/m0./s1
InChIKeyKNWIWUSARRCDDB-CNAJMHLNSA-M
MW449.61 g/mol
LogP1.22
Rot. Bonds21

About sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate

sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate (PubChem CID 87607616) has the molecular formula C24H44NNaO5 and a molecular weight of 449.61 g/mol. Its IUPAC name is sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate.

Molecular Properties

Compound Namesodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate
PubChem CID87607616
Molecular FormulaC24H44NNaO5
Molecular Weight449.61 g/mol
Exact Mass449.31
IUPAC Namesodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate
SMILESCCCCCCCCCCCCCC(=O)C(CCCC)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+]
InChIInChI=1S/C24H45NO5.Na/c1-3-5-7-8-9-10-11-12-13-14-15-16-21(26)22(17-6-4-2)30-24(29)20(25)18-19-23(27)28;/h20,22H,3-19,25H2,1-2H3,(H,27,28);/q;+1/p-1/t20-,22?;/m0./s1
InChIKeyKNWIWUSARRCDDB-CNAJMHLNSA-M
XLogP1.22
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.61
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-oxo-5-(6-oxoheptadecan-5-yloxy)pentanoic acid
CID 87606418
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
sodium 4-amino-5-icosanoyloxy-5-oxopentanoate
CID 175190767
disodium bis(4-amino-5-oxo-5-undecanoyloxypentanoate)
CID 175234729
sodium 4-amino-5-oxo-5-tetradecoxypentanoate
CID 23707988
potassium (4R)-4-amino-5-octadecanoyloxy-5-oxopentanoate
CID 90103272
magnesium bis(4-amino-5-hexadecanoyloxy-5-oxopentanoate)
CID 76519147
magnesium bis((4S)-4-amino-5-oxo-5-tetradecanoyloxypentanoate)
CID 176590264
disodium;2-aminopentanedioate;dodecan-1-ol
CID 174776149

Frequently Asked Questions

What is the IUPAC name of sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate?
The IUPAC name of sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate (CID 87607616) is sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate.
What is the SMILES notation for sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate?
The canonical SMILES for sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate is CCCCCCCCCCCCCC(=O)C(CCCC)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate?
The InChIKey is KNWIWUSARRCDDB-CNAJMHLNSA-M. The full InChI is InChI=1S/C24H45NO5.Na/c1-3-5-7-8-9-10-11-12-13-14-15-16-21(26)22(17-6-4-2)30-24(29)20(25)18-19-23(27)28;/h20,22H,3-19,25H2,1-2H3,(H,27,28);/q;+1/p-1/t20-,22?;/m0./s1.
What are the key properties of sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate?
sodium (4S)-4-amino-5-oxo-5-(6-oxononadecan-5-yloxy)pentanoate has a molecular weight of 449.61 g/mol, XLogP of 1.22, 21 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-oxo-5-(6-oxononadecan-5-yloxy)pentanoate is sourced from PubChem (CID 87607616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).