3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid

C13H27NO3S — CID 11976870

IUPAC3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1NCCCS(=O)(=O)O
InChIInChI=1S/C13H27NO3S/c1-10(2)12-6-5-11(3)9-13(12)14-7-4-8-18(15,16)17/h10-14H,4-9H2,1-3H3,(H,15,16,17)/t11-,12+,13-/m1/s1
InChIKeyKBAFVTNCMMTRHS-FRRDWIJNSA-N
MW277.43 g/mol
LogP2.31
Rot. Bonds6

About 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid

3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid (PubChem CID 11976870) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid
PubChem CID11976870
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1NCCCS(=O)(=O)O
InChIInChI=1S/C13H27NO3S/c1-10(2)12-6-5-11(3)9-13(12)14-7-4-8-18(15,16)17/h10-14H,4-9H2,1-3H3,(H,15,16,17)/t11-,12+,13-/m1/s1
InChIKeyKBAFVTNCMMTRHS-FRRDWIJNSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid (CID 11976870) is 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid?
The InChIKey is KBAFVTNCMMTRHS-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-10(2)12-6-5-11(3)9-13(12)14-7-4-8-18(15,16)17/h10-14H,4-9H2,1-3H3,(H,15,16,17)/t11-,12+,13-/m1/s1.
What are the key properties of 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid?
3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid has a molecular weight of 277.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 11976870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).