4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid

C14H26N2O5S — CID 172522254

IUPAC4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid
SMILESCN(C)CCCSC(=O)N(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C14H26N2O5S/c1-15(2)8-5-11-22-14(21)16(9-3-6-12(17)18)10-4-7-13(19)20/h3-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKNZZAUQYVGIMAV-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.82
Rot. Bonds12

About 4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid

4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid (PubChem CID 172522254) has the molecular formula C14H26N2O5S and a molecular weight of 334.44 g/mol. Its IUPAC name is 4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid
PubChem CID172522254
Molecular FormulaC14H26N2O5S
Molecular Weight334.44 g/mol
Exact Mass334.16
IUPAC Name4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid
SMILESCN(C)CCCSC(=O)N(CCCC(=O)O)CCCC(=O)O
InChIInChI=1S/C14H26N2O5S/c1-15(2)8-5-11-22-14(21)16(9-3-6-12(17)18)10-4-7-13(19)20/h3-11H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyKNZZAUQYVGIMAV-UHFFFAOYSA-N
XLogP1.82
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid?
The IUPAC name of 4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid (CID 172522254) is 4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid?
The canonical SMILES for 4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid is CN(C)CCCSC(=O)N(CCCC(=O)O)CCCC(=O)O.
What is the InChIKey of 4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid?
The InChIKey is KNZZAUQYVGIMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O5S/c1-15(2)8-5-11-22-14(21)16(9-3-6-12(17)18)10-4-7-13(19)20/h3-11H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid?
4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid has a molecular weight of 334.44 g/mol, XLogP of 1.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-carboxypropyl-[3-(dimethylamino)propylsulfanylcarbonyl]amino]butanoic acid is sourced from PubChem (CID 172522254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).