methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate

C22H44N2O3S — CID 123802243

IUPACmethyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate
SMILESCOC(=O)C(CCS)NC(=O)CCCCCCCCCCCCCCN(C)C
InChIInChI=1S/C22H44N2O3S/c1-24(2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)23-20(17-19-28)22(26)27-3/h20,28H,4-19H2,1-3H3,(H,23,25)
InChIKeyJQRZHFZMDHNGCU-UHFFFAOYSA-N
MW416.67 g/mol
LogP4.60
Rot. Bonds19

About methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate

methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate (PubChem CID 123802243) has the molecular formula C22H44N2O3S and a molecular weight of 416.67 g/mol. Its IUPAC name is methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate
PubChem CID123802243
Molecular FormulaC22H44N2O3S
Molecular Weight416.67 g/mol
Exact Mass416.31
IUPAC Namemethyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate
SMILESCOC(=O)C(CCS)NC(=O)CCCCCCCCCCCCCCN(C)C
InChIInChI=1S/C22H44N2O3S/c1-24(2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)23-20(17-19-28)22(26)27-3/h20,28H,4-19H2,1-3H3,(H,23,25)
InChIKeyJQRZHFZMDHNGCU-UHFFFAOYSA-N
XLogP4.60
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.67
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
CID 89495866
2-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
4-[[3-carboxy-3-[13-(dimethylamino)tridecanoylamino]propyl]disulfanyl]-2-[13-(dimethylamino)tridecanoylamino]butanoic acid
CID 89495879
4-[[3-carboxy-3-[10-(dimethylamino)decanoylamino]propyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]butanoic acid
CID 89495878
16-[[(3S)-1-carboxy-11-(dimethylamino)-4-oxoundecan-3-yl]amino]-16-oxohexadecanoic acid
CID 174606873
dimethyl 2-(hexadecanoylamino)pentanedioate
CID 23539986
3-[[2-carboxy-2-[14-(dimethylamino)tetradecanoylamino]ethyl]disulfanyl]-2-[14-(dimethylamino)tetradecanoylamino]propanoic acid
CID 89495813
3-[[2-carboxy-2-[10-(dimethylamino)decanoylamino]ethyl]disulfanyl]-2-[10-(dimethylamino)decanoylamino]propanoic acid
CID 89495809
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
(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 methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate?
The IUPAC name of methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate (CID 123802243) is methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate.
What is the SMILES notation for methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate?
The canonical SMILES for methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate is COC(=O)C(CCS)NC(=O)CCCCCCCCCCCCCCN(C)C.
What is the InChIKey of methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate?
The InChIKey is JQRZHFZMDHNGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44N2O3S/c1-24(2)18-15-13-11-9-7-5-4-6-8-10-12-14-16-21(25)23-20(17-19-28)22(26)27-3/h20,28H,4-19H2,1-3H3,(H,23,25).
What are the key properties of methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate?
methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate has a molecular weight of 416.67 g/mol, XLogP of 4.60, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate is sourced from PubChem (CID 123802243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).