2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate

C22H44N2O3S — CID 140657757

IUPAC2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
SMILES[NH3+]CCCCCCCCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-]
InChIInChI=1S/C22H44N2O3S/c23-18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(25)24-20(17-19-28)22(26)27/h20,28H,1-19,23H2,(H,24,25)(H,26,27)
InChIKeyMXIKKOOGYISUDX-UHFFFAOYSA-N
MW416.67 g/mol
LogP3.02
Rot. Bonds21

About 2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate

2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate (PubChem CID 140657757) has the molecular formula C22H44N2O3S and a molecular weight of 416.67 g/mol. Its IUPAC name is 2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate.

Molecular Properties

Compound Name2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
PubChem CID140657757
Molecular FormulaC22H44N2O3S
Molecular Weight416.67 g/mol
Exact Mass416.31
IUPAC Name2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate
SMILES[NH3+]CCCCCCCCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-]
InChIInChI=1S/C22H44N2O3S/c23-18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(25)24-20(17-19-28)22(26)27/h20,28H,1-19,23H2,(H,24,25)(H,26,27)
InChIKeyMXIKKOOGYISUDX-UHFFFAOYSA-N
XLogP3.02
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.67
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(13-azaniumyltridecanoylamino)-4-sulfanylbutanoate
CID 140657755
2-(9-azaniumylnonanoylamino)-3-sulfanylpropanoate
CID 140657768
disodium;(2S)-2-[6,8-bis(sulfanyl)octanoylamino]pentanedioate
CID 141084417
2-(12-azaniumyldodecanoylamino)-4-sulfanylbutanoate;2-(9-azaniumylnonanoylamino)-4-sulfanylbutanoate;16-azaniumyl-4-oxo-2-(2-sulfanylethyl)hexadecanoate;13-azaniumyl-4-oxo-2-(2-sulfanylethyl)tridecanoate;2-(14-azaniumyltetradecanoylamino)-4-sulfanylbutanoate;2-(11-azaniumylundecanoylamino)-4-sulfanylbutanoate;(10-carboxy-8-oxo-12-sulfanyldodecyl)azanium;[17-[(1-carboxy-2-sulfanylethyl)amino]-17-oxoheptadecyl]-dimethylazanium;2-[19-(dimethylazaniumyl)nonadecanoylamino]-3-sulfanylpropanoate;2-[18-(dimethylazaniumyl)octadecanoylamino]-3-sulfanylpropanoate
CID 158744360
15-azaniumyl-2-[2-[[3-(12-azaniumyldodecanoylamino)-3-carboxylatopropyl]disulfanyl]ethyl]-4-oxopentadecanoate;4-[(14-azaniumyl-3-carboxy-5-oxotetradecyl)disulfanyl]-2-(10-azaniumyldecanoylamino)butanoate;bis(2-(11-azaniumylundecanoylamino)-4-[[3-(11-azaniumylundecanoylamino)-3-carboxypropyl]disulfanyl]butanoate)
CID 161261675
sodium (2S)-2-[6,8-bis(sulfanyl)octanoylamino]-3-hydroxypropanoate
CID 141084420
disodium;(2S)-2-(3-sulfanylpropanoylamino)pentanedioate
CID 86593470
zinc bis((2S)-2-[6,8-bis(sulfanyl)octanoylamino]-4-methylsulfanylbutanoate)
CID 87408283
lithium 2-(octadecanoylamino)-3-sulfanylpropanoate
CID 87246338
2-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid
CID 130457024
(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 54099715

Frequently Asked Questions

What is the IUPAC name of 2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate?
The IUPAC name of 2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate (CID 140657757) is 2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate.
What is the SMILES notation for 2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate?
The canonical SMILES for 2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate is [NH3+]CCCCCCCCCCCCCCCCCC(=O)NC(CCS)C(=O)[O-].
What is the InChIKey of 2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate?
The InChIKey is MXIKKOOGYISUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3S/c23-18-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21(25)24-20(17-19-28)22(26)27/h20,28H,1-19,23H2,(H,24,25)(H,26,27).
What are the key properties of 2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate?
2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate has a molecular weight of 416.67 g/mol, XLogP of 3.02, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(18-azaniumyloctadecanoylamino)-4-sulfanylbutanoate is sourced from PubChem (CID 140657757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).