4-(3-aminopropylamino)-2-sulfobutanoic acid

C7H16N2O5S — CID 87422643

IUPAC4-(3-aminopropylamino)-2-sulfobutanoic acid
SMILESNCCCNCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H16N2O5S/c8-3-1-4-9-5-2-6(7(10)11)15(12,13)14/h6,9H,1-5,8H2,(H,10,11)(H,12,13,14)
InChIKeyAWPCOOMMUJAIQA-UHFFFAOYSA-N
MW240.28 g/mol
LogP-1.34
Rot. Bonds8

About 4-(3-aminopropylamino)-2-sulfobutanoic acid

4-(3-aminopropylamino)-2-sulfobutanoic acid (PubChem CID 87422643) has the molecular formula C7H16N2O5S and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-(3-aminopropylamino)-2-sulfobutanoic acid.

Molecular Properties

Compound Name4-(3-aminopropylamino)-2-sulfobutanoic acid
PubChem CID87422643
Molecular FormulaC7H16N2O5S
Molecular Weight240.28 g/mol
Exact Mass240.08
IUPAC Name4-(3-aminopropylamino)-2-sulfobutanoic acid
SMILESNCCCNCCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H16N2O5S/c8-3-1-4-9-5-2-6(7(10)11)15(12,13)14/h6,9H,1-5,8H2,(H,10,11)(H,12,13,14)
InChIKeyAWPCOOMMUJAIQA-UHFFFAOYSA-N
XLogP-1.34
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 4-(3-aminopropylamino)-2-sulfobutanoic acid?
The IUPAC name of 4-(3-aminopropylamino)-2-sulfobutanoic acid (CID 87422643) is 4-(3-aminopropylamino)-2-sulfobutanoic acid.
What is the SMILES notation for 4-(3-aminopropylamino)-2-sulfobutanoic acid?
The canonical SMILES for 4-(3-aminopropylamino)-2-sulfobutanoic acid is NCCCNCCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 4-(3-aminopropylamino)-2-sulfobutanoic acid?
The InChIKey is AWPCOOMMUJAIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O5S/c8-3-1-4-9-5-2-6(7(10)11)15(12,13)14/h6,9H,1-5,8H2,(H,10,11)(H,12,13,14).
What are the key properties of 4-(3-aminopropylamino)-2-sulfobutanoic acid?
4-(3-aminopropylamino)-2-sulfobutanoic acid has a molecular weight of 240.28 g/mol, XLogP of -1.34, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylamino)-2-sulfobutanoic acid is sourced from PubChem (CID 87422643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).