3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid

C12H26N2O2S4 — CID 88813084

IUPAC3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid
SMILESCCCSC(S)N(C)CCN(C)C(S)SCCC(=O)O
InChIInChI=1S/C12H26N2O2S4/c1-4-8-19-11(17)13(2)6-7-14(3)12(18)20-9-5-10(15)16/h11-12,17-18H,4-9H2,1-3H3,(H,15,16)
InChIKeyJOWKEQFISAMCDZ-UHFFFAOYSA-N
MW358.62 g/mol
LogP2.63
Rot. Bonds12

About 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid

3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid (PubChem CID 88813084) has the molecular formula C12H26N2O2S4 and a molecular weight of 358.62 g/mol. Its IUPAC name is 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid
PubChem CID88813084
Molecular FormulaC12H26N2O2S4
Molecular Weight358.62 g/mol
Exact Mass358.09
IUPAC Name3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid
SMILESCCCSC(S)N(C)CCN(C)C(S)SCCC(=O)O
InChIInChI=1S/C12H26N2O2S4/c1-4-8-19-11(17)13(2)6-7-14(3)12(18)20-9-5-10(15)16/h11-12,17-18H,4-9H2,1-3H3,(H,15,16)
InChIKeyJOWKEQFISAMCDZ-UHFFFAOYSA-N
XLogP2.63
TPSA43.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic 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

4-[[[dimethylamino(sulfanyl)methyl]sulfanylmethylsulfanyl-sulfanylmethyl]-methylamino]butanoic acid
CID 170561493
3-butan-2-ylsulfanylpropanoic acid
CID 560596
2-[2-carboxyethyl(methyl)amino]hexanoic acid
CID 82328730
3-(4-oxooctan-2-ylsulfanyl)propanoic acid
CID 146278131
3-[1-(2-carboxyethylsulfanyl)undecylsulfanyl]propanoic acid
CID 139912901
3-dodecan-6-ylsulfanylpropanoic acid
CID 174771221
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-methyl-2-propylsulfanylbutanoic acid
CID 43188406
3-[methyl-(2-propylsulfanylacetyl)amino]propanoic acid
CID 115731280
3-dodecan-3-ylsulfanylpropanoic acid
CID 150693246
3-[methyl(pentan-3-yl)amino]propanoic acid
CID 43571317
6-[methyl(1-methylsulfanylpropan-2-yl)amino]hexanoic acid
CID 112661582

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid?
The IUPAC name of 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid (CID 88813084) is 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid is CCCSC(S)N(C)CCN(C)C(S)SCCC(=O)O.
What is the InChIKey of 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid?
The InChIKey is JOWKEQFISAMCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S4/c1-4-8-19-11(17)13(2)6-7-14(3)12(18)20-9-5-10(15)16/h11-12,17-18H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid?
3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid has a molecular weight of 358.62 g/mol, XLogP of 2.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-[methyl-[propylsulfanyl(sulfanyl)methyl]amino]ethyl]amino]-sulfanylmethyl]sulfanylpropanoic acid is sourced from PubChem (CID 88813084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).