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

C23H42NNaO5 — CID 53472006

IUPACsodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+]
InChIInChI=1S/C23H43NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-23(28)20(24)18-19-21(25)26;/h20H,2-19,24H2,1H3,(H,25,26);/q;+1/p-1/t20-;/m0./s1
InChIKeyKDHFCTLPQJQDQI-BDQAORGHSA-M
MW435.58 g/mol
LogP1.18
Rot. Bonds20

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

sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate (PubChem CID 53472006) has the molecular formula C23H42NNaO5 and a molecular weight of 435.58 g/mol. Its IUPAC name is sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate.

Molecular Properties

Compound Namesodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
PubChem CID53472006
Molecular FormulaC23H42NNaO5
Molecular Weight435.58 g/mol
Exact Mass435.30
IUPAC Namesodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+]
InChIInChI=1S/C23H43NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-23(28)20(24)18-19-21(25)26;/h20H,2-19,24H2,1H3,(H,25,26);/q;+1/p-1/t20-;/m0./s1
InChIKeyKDHFCTLPQJQDQI-BDQAORGHSA-M
XLogP1.18
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 51.18
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

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
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-octadecanoyloxy-5-oxopentanoate?
The IUPAC name of sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate (CID 53472006) is sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate.
What is the SMILES notation for sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate?
The canonical SMILES for sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H](N)CCC(=O)[O-].[Na+].
What is the InChIKey of sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate?
The InChIKey is KDHFCTLPQJQDQI-BDQAORGHSA-M. The full InChI is InChI=1S/C23H43NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-23(28)20(24)18-19-21(25)26;/h20H,2-19,24H2,1H3,(H,25,26);/q;+1/p-1/t20-;/m0./s1.
What are the key properties of sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate?
sodium (4S)-4-amino-5-octadecanoyloxy-5-oxopentanoate has a molecular weight of 435.58 g/mol, XLogP of 1.18, 20 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-octadecanoyloxy-5-oxopentanoate is sourced from PubChem (CID 53472006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).