2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid

C14H28N2O3S — CID 89495866

IUPAC2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
SMILESCN(C)CCCCCCCCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C14H28N2O3S/c1-16(2)10-8-6-4-3-5-7-9-13(17)15-12(11-20)14(18)19/h12,20H,3-11H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXTVXTLJTGZELKJ-UHFFFAOYSA-N
MW304.46 g/mol
LogP1.78
Rot. Bonds12

About 2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid

2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid (PubChem CID 89495866) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is 2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
PubChem CID89495866
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid
SMILESCN(C)CCCCCCCCC(=O)NC(CS)C(=O)O
InChIInChI=1S/C14H28N2O3S/c1-16(2)10-8-6-4-3-5-7-9-13(17)15-12(11-20)14(18)19/h12,20H,3-11H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyXTVXTLJTGZELKJ-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 51.78
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-[8-(dimethylamino)octanoylamino]-3-sulfanylpropanoic acid
CID 129089625
2-[14-(dimethylamino)tetradecanoylamino]-4-sulfanylbutanoic acid
CID 89495807
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
(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
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
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
2-(8-aminooctanoylamino)-3-sulfanylpropanoic acid
CID 89495820
2-(16-aminohexadecanoylamino)-3-sulfanylpropanoic acid
CID 89495865
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011
methyl 2-[15-(dimethylamino)pentadecanoylamino]-4-sulfanylbutanoate
CID 123802243

Frequently Asked Questions

What is the IUPAC name of 2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid?
The IUPAC name of 2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid (CID 89495866) is 2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid is CN(C)CCCCCCCCC(=O)NC(CS)C(=O)O.
What is the InChIKey of 2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid?
The InChIKey is XTVXTLJTGZELKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-16(2)10-8-6-4-3-5-7-9-13(17)15-12(11-20)14(18)19/h12,20H,3-11H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid?
2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid has a molecular weight of 304.46 g/mol, XLogP of 1.78, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(dimethylamino)nonanoylamino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 89495866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).