sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate

C20H36NNaO5 — CID 155047801

IUPACsodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CC(=O)[O-].[Na+]
InChIInChI=1S/C20H37NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)26-20(25)17(21)16-18(22)23;/h17H,2-16,21H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyDSJQSQGCQIUUFJ-UHFFFAOYSA-M
MW393.50 g/mol
LogP0.01
Rot. Bonds17

About sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate

sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate (PubChem CID 155047801) has the molecular formula C20H36NNaO5 and a molecular weight of 393.50 g/mol. Its IUPAC name is sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate.

Molecular Properties

Compound Namesodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate
PubChem CID155047801
Molecular FormulaC20H36NNaO5
Molecular Weight393.50 g/mol
Exact Mass393.25
IUPAC Namesodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CC(=O)[O-].[Na+]
InChIInChI=1S/C20H37NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)26-20(25)17(21)16-18(22)23;/h17H,2-16,21H2,1H3,(H,22,23);/q;+1/p-1
InChIKeyDSJQSQGCQIUUFJ-UHFFFAOYSA-M
XLogP0.01
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 50.01
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

potassium (3S)-3-amino-4-dodecanoyloxy-4-oxobutanoate
CID 87121449
sodium (4S)-4-amino-5-hexadecanoyloxy-5-oxopentanoate
CID 87091450
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
3-amino-4-decanoyloxy-4-oxobutanoic acid
CID 87121453
[(2S)-2,4-diamino-4-oxobutanoyl] dodecanoate
CID 56994966
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

Frequently Asked Questions

What is the IUPAC name of sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate?
The IUPAC name of sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate (CID 155047801) is sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate.
What is the SMILES notation for sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate?
The canonical SMILES for sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate is CCCCCCCCCCCCCCCC(=O)OC(=O)C(N)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate?
The InChIKey is DSJQSQGCQIUUFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H37NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(24)26-20(25)17(21)16-18(22)23;/h17H,2-16,21H2,1H3,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate?
sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate has a molecular weight of 393.50 g/mol, XLogP of 0.01, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-amino-4-hexadecanoyloxy-4-oxobutanoate is sourced from PubChem (CID 155047801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).