[(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate

C26H29NO4S — CID 54398452

IUPAC[(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate
SMILESC[C@@H](OS(C)(=O)=O)C(C)(CCO)NCc1cc2c3ccccc3ccc2c2ccccc12
InChIInChI=1S/C26H29NO4S/c1-18(31-32(3,29)30)26(2,14-15-28)27-17-20-16-25-21-9-5-4-8-19(21)12-13-24(25)23-11-7-6-10-22(20)23/h4-13,16,18,27-28H,14-15,17H2,1-3H3/t18-,26?/m1/s1
InChIKeyVLRPZOLCOQZOQS-QOBPCVTDSA-N
MW451.59 g/mol
LogP4.74
Rot. Bonds8

About [(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate

[(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate (PubChem CID 54398452) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is [(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate
PubChem CID54398452
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC Name[(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate
SMILESC[C@@H](OS(C)(=O)=O)C(C)(CCO)NCc1cc2c3ccccc3ccc2c2ccccc12
InChIInChI=1S/C26H29NO4S/c1-18(31-32(3,29)30)26(2,14-15-28)27-17-20-16-25-21-9-5-4-8-19(21)12-13-24(25)23-11-7-6-10-22(20)23/h4-13,16,18,27-28H,14-15,17H2,1-3H3/t18-,26?/m1/s1
InChIKeyVLRPZOLCOQZOQS-QOBPCVTDSA-N
XLogP4.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate?
The IUPAC name of [(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate (CID 54398452) is [(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate.
What is the SMILES notation for [(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate?
The canonical SMILES for [(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate is C[C@@H](OS(C)(=O)=O)C(C)(CCO)NCc1cc2c3ccccc3ccc2c2ccccc12.
What is the InChIKey of [(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate?
The InChIKey is VLRPZOLCOQZOQS-QOBPCVTDSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-18(31-32(3,29)30)26(2,14-15-28)27-17-20-16-25-21-9-5-4-8-19(21)12-13-24(25)23-11-7-6-10-22(20)23/h4-13,16,18,27-28H,14-15,17H2,1-3H3/t18-,26?/m1/s1.
What are the key properties of [(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate?
[(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate has a molecular weight of 451.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-(chrysen-6-ylmethylamino)-5-hydroxy-3-methylpentan-2-yl] methanesulfonate is sourced from PubChem (CID 54398452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).