2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid

C20H40N2O3S — CID 89495807

IUPAC2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
SMILESCN(C)CCCCCCCCCCCCCC(=O)NC(CCS)C(=O)O
InChIInChI=1S/C20H40N2O3S/c1-22(2)16-13-11-9-7-5-3-4-6-8-10-12-14-19(23)21-18(15-17-26)20(24)25/h18,26H,3-17H2,1-2H3,(H,21,23)(H,24,25)
InChIKeySEAXIITXXZTJFF-UHFFFAOYSA-N
MW388.62 g/mol
LogP4.12
Rot. Bonds18

About 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid

2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid (PubChem CID 89495807) has the molecular formula C20H40N2O3S and a molecular weight of 388.62 g/mol. Its IUPAC name is 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
PubChem CID89495807
Molecular FormulaC20H40N2O3S
Molecular Weight388.62 g/mol
Exact Mass388.28
IUPAC Name2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
SMILESCN(C)CCCCCCCCCCCCCC(=O)NC(CCS)C(=O)O
InChIInChI=1S/C20H40N2O3S/c1-22(2)16-13-11-9-7-5-3-4-6-8-10-12-14-19(23)21-18(15-17-26)20(24)25/h18,26H,3-17H2,1-2H3,(H,21,23)(H,24,25)
InChIKeySEAXIITXXZTJFF-UHFFFAOYSA-N
XLogP4.12
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.62
LogP ≤ 54.12
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'}

Analyze 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid 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-[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
methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate
CID 123802243
(2R)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 88510287
(2S)-2-(decanoylamino)-4-sulfanylbutanoic acid
CID 54099715
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
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-(15-iodopentadecanoylamino)-4-sulfanylbutanoic acid
CID 130457024
2-[[(Z)-octadec-9-enoyl]amino]-4-sulfanylbutanoic acid
CID 155102669

Frequently Asked Questions

What is the IUPAC name of 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid?
The IUPAC name of 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid (CID 89495807) is 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid.
What is the SMILES notation for 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid?
The canonical SMILES for 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid is CN(C)CCCCCCCCCCCCCC(=O)NC(CCS)C(=O)O.
What is the InChIKey of 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid?
The InChIKey is SEAXIITXXZTJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O3S/c1-22(2)16-13-11-9-7-5-3-4-6-8-10-12-14-19(23)21-18(15-17-26)20(24)25/h18,26H,3-17H2,1-2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid?
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid has a molecular weight of 388.62 g/mol, XLogP of 4.12, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 89495807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).