4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid

C10H19NO6S — CID 118389856

IUPAC4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)N(C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C10H19NO6S/c12-9(6-7-10(13)14)11(18(15,16)17)8-4-2-1-3-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16,17)
InChIKeyBJZXJFZAKLMTJC-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.61
Rot. Bonds6

About 4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid

4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid (PubChem CID 118389856) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid
PubChem CID118389856
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)N(C1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C10H19NO6S/c12-9(6-7-10(13)14)11(18(15,16)17)8-4-2-1-3-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16,17)
InChIKeyBJZXJFZAKLMTJC-UHFFFAOYSA-N
XLogP0.61
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid?
The IUPAC name of 4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid (CID 118389856) is 4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid is O=C(O)CCC(O)N(C1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid?
The InChIKey is BJZXJFZAKLMTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S/c12-9(6-7-10(13)14)11(18(15,16)17)8-4-2-1-3-5-8/h8-9,12H,1-7H2,(H,13,14)(H,15,16,17).
What are the key properties of 4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid?
4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid has a molecular weight of 281.33 g/mol, XLogP of 0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(sulfo)amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 118389856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).