4-[bis(3-sulfopropyl)amino]butanoic acid

C10H21NO8S2 — CID 162697358

IUPAC4-[bis(3-sulfopropyl)amino]butanoic acid
SMILESO=C(O)CCCN(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C10H21NO8S2/c12-10(13)4-1-5-11(6-2-8-20(14,15)16)7-3-9-21(17,18)19/h1-9H2,(H,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyAIYYZHFOMPIGGA-UHFFFAOYSA-N
MW347.41 g/mol
LogP-0.29
Rot. Bonds12

About 4-[bis(3-sulfopropyl)amino]butanoic acid

4-[bis(3-sulfopropyl)amino]butanoic acid (PubChem CID 162697358) has the molecular formula C10H21NO8S2 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[bis(3-sulfopropyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[bis(3-sulfopropyl)amino]butanoic acid
PubChem CID162697358
Molecular FormulaC10H21NO8S2
Molecular Weight347.41 g/mol
Exact Mass347.07
IUPAC Name4-[bis(3-sulfopropyl)amino]butanoic acid
SMILESO=C(O)CCCN(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C10H21NO8S2/c12-10(13)4-1-5-11(6-2-8-20(14,15)16)7-3-9-21(17,18)19/h1-9H2,(H,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyAIYYZHFOMPIGGA-UHFFFAOYSA-N
XLogP-0.29
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966
3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832
2-[3-Carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
CID 140741616
3-[3-Carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate
CID 162697357
3-[3-Carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
CID 162697380
3-Carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium
CID 163978847
Levocarnitine Impurity 7
CID 13800331
(3-Carboxy-2-sulfopropyl)-trimethylazanium
CID 13800332
4-[Butyl(ethyl)sulfamoyl]butanoic acid
CID 28773927
4-(Dibutylsulfamoyl)butanoic acid
CID 28982447
4-[Methyl(propylsulfonyl)amino]butanoic acid
CID 39245746

Frequently Asked Questions

What is the IUPAC name of 4-[bis(3-sulfopropyl)amino]butanoic acid?
The IUPAC name of 4-[bis(3-sulfopropyl)amino]butanoic acid (CID 162697358) is 4-[bis(3-sulfopropyl)amino]butanoic acid.
What is the SMILES notation for 4-[bis(3-sulfopropyl)amino]butanoic acid?
The canonical SMILES for 4-[bis(3-sulfopropyl)amino]butanoic acid is O=C(O)CCCN(CCCS(=O)(=O)O)CCCS(=O)(=O)O.
What is the InChIKey of 4-[bis(3-sulfopropyl)amino]butanoic acid?
The InChIKey is AIYYZHFOMPIGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO8S2/c12-10(13)4-1-5-11(6-2-8-20(14,15)16)7-3-9-21(17,18)19/h1-9H2,(H,12,13)(H,14,15,16)(H,17,18,19).
What are the key properties of 4-[bis(3-sulfopropyl)amino]butanoic acid?
4-[bis(3-sulfopropyl)amino]butanoic acid has a molecular weight of 347.41 g/mol, XLogP of -0.29, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(3-sulfopropyl)amino]butanoic acid is sourced from PubChem (CID 162697358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).