3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid

C12H26N4O6S — CID 90322044

IUPAC3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid
SMILESCCCNC(=O)C(N)COCC(N)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C12H26N4O6S/c1-2-4-15-11(17)9(13)7-22-8-10(14)12(18)16-5-3-6-23(19,20)21/h9-10H,2-8,13-14H2,1H3,(H,15,17)(H,16,18)(H,19,20,21)
InChIKeyLGCCCCGTUJBWSQ-UHFFFAOYSA-N
MW354.43 g/mol
LogP-2.42
Rot. Bonds12

About 3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid

3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid (PubChem CID 90322044) has the molecular formula C12H26N4O6S and a molecular weight of 354.43 g/mol. Its IUPAC name is 3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid
PubChem CID90322044
Molecular FormulaC12H26N4O6S
Molecular Weight354.43 g/mol
Exact Mass354.16
IUPAC Name3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid
SMILESCCCNC(=O)C(N)COCC(N)C(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C12H26N4O6S/c1-2-4-15-11(17)9(13)7-22-8-10(14)12(18)16-5-3-6-23(19,20)21/h9-10H,2-8,13-14H2,1H3,(H,15,17)(H,16,18)(H,19,20,21)
InChIKeyLGCCCCGTUJBWSQ-UHFFFAOYSA-N
XLogP-2.42
TPSA173.84 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid (CID 90322044) is 3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid is CCCNC(=O)C(N)COCC(N)C(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid?
The InChIKey is LGCCCCGTUJBWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O6S/c1-2-4-15-11(17)9(13)7-22-8-10(14)12(18)16-5-3-6-23(19,20)21/h9-10H,2-8,13-14H2,1H3,(H,15,17)(H,16,18)(H,19,20,21).
What are the key properties of 3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid?
3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid has a molecular weight of 354.43 g/mol, XLogP of -2.42, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-[2-amino-3-oxo-3-(propylamino)propoxy]propanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 90322044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).