3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid

C13H26N2O6S — CID 20719373

IUPAC3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid
SMILESCN(CCCCN(C)C(CC(=O)O)C(=O)OS)CCC(O)O
InChIInChI=1S/C13H26N2O6S/c1-14(8-5-11(16)17)6-3-4-7-15(2)10(9-12(18)19)13(20)21-22/h10-11,16-17,22H,3-9H2,1-2H3,(H,18,19)
InChIKeyXMXCJTZJMUIZNH-UHFFFAOYSA-N
MW338.43 g/mol
LogP-0.44
Rot. Bonds12

About 3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid

3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid (PubChem CID 20719373) has the molecular formula C13H26N2O6S and a molecular weight of 338.43 g/mol. Its IUPAC name is 3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid.

Molecular Properties

Compound Name3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid
PubChem CID20719373
Molecular FormulaC13H26N2O6S
Molecular Weight338.43 g/mol
Exact Mass338.15
IUPAC Name3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid
SMILESCN(CCCCN(C)C(CC(=O)O)C(=O)OS)CCC(O)O
InChIInChI=1S/C13H26N2O6S/c1-14(8-5-11(16)17)6-3-4-7-15(2)10(9-12(18)19)13(20)21-22/h10-11,16-17,22H,3-9H2,1-2H3,(H,18,19)
InChIKeyXMXCJTZJMUIZNH-UHFFFAOYSA-N
XLogP-0.44
TPSA110.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[butyl(methyl)amino]propane-1,1-diol
CID 87637565
2-[3-[dimethoxy(methyl)silyl]propyl-methylamino]butanedioic acid
CID 88852181
bis(3-[dodecyl(methyl)amino]propane-1,1-diol);sulfuric acid
CID 175039128
3-methyl-6-[methyl(propan-2-yl)amino]hexanoic acid
CID 59060587
2-[3,3-dimethylbutyl(methyl)amino]butanedioic acid
CID 115144476
3-[methyl(pentyl)amino]butanoic acid
CID 43537465
2-(methylamino)-4-[methyl(pentyl)amino]butanoic acid
CID 63029021
2-[dodecyl(methyl)amino]icosanoic acid
CID 139370856
copper;bis(3-[methyl(octadecyl)amino]propanoic acid)
CID 88802515
8-[2-hydroxyethyl(methyl)amino]octanoic acid
CID 170273809
2-[2-[4-[methyl(propan-2-yl)amino]butylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427769
4-amino-2-[3-(dimethylamino)propyl-methylamino]butanoic acid
CID 64694003

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid?
The IUPAC name of 3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid (CID 20719373) is 3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid.
What is the SMILES notation for 3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid?
The canonical SMILES for 3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid is CN(CCCCN(C)C(CC(=O)O)C(=O)OS)CCC(O)O.
What is the InChIKey of 3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid?
The InChIKey is XMXCJTZJMUIZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O6S/c1-14(8-5-11(16)17)6-3-4-7-15(2)10(9-12(18)19)13(20)21-22/h10-11,16-17,22H,3-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid?
3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid has a molecular weight of 338.43 g/mol, XLogP of -0.44, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3,3-dihydroxypropyl(methyl)amino]butyl-methylamino]-4-oxo-4-sulfanyloxybutanoic acid is sourced from PubChem (CID 20719373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).