[(2S)-2-amino-4-methylpentyl] methanesulfonate

C7H17NO3S — CID 59987352

IUPAC[(2S)-2-amino-4-methylpentyl] methanesulfonate
SMILESCC(C)C[C@H](N)COS(C)(=O)=O
InChIInChI=1S/C7H17NO3S/c1-6(2)4-7(8)5-11-12(3,9)10/h6-7H,4-5,8H2,1-3H3/t7-/m0/s1
InChIKeyQTYPKIOQRUAGCR-ZETCQYMHSA-N
MW195.28 g/mol
LogP0.34
Rot. Bonds5

About [(2S)-2-amino-4-methylpentyl] methanesulfonate

[(2S)-2-amino-4-methylpentyl] methanesulfonate (PubChem CID 59987352) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is [(2S)-2-amino-4-methylpentyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-2-amino-4-methylpentyl] methanesulfonate
PubChem CID59987352
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name[(2S)-2-amino-4-methylpentyl] methanesulfonate
SMILESCC(C)C[C@H](N)COS(C)(=O)=O
InChIInChI=1S/C7H17NO3S/c1-6(2)4-7(8)5-11-12(3,9)10/h6-7H,4-5,8H2,1-3H3/t7-/m0/s1
InChIKeyQTYPKIOQRUAGCR-ZETCQYMHSA-N
XLogP0.34
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-4-methylpentyl] methanesulfonate?
The IUPAC name of [(2S)-2-amino-4-methylpentyl] methanesulfonate (CID 59987352) is [(2S)-2-amino-4-methylpentyl] methanesulfonate.
What is the SMILES notation for [(2S)-2-amino-4-methylpentyl] methanesulfonate?
The canonical SMILES for [(2S)-2-amino-4-methylpentyl] methanesulfonate is CC(C)C[C@H](N)COS(C)(=O)=O.
What is the InChIKey of [(2S)-2-amino-4-methylpentyl] methanesulfonate?
The InChIKey is QTYPKIOQRUAGCR-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-6(2)4-7(8)5-11-12(3,9)10/h6-7H,4-5,8H2,1-3H3/t7-/m0/s1.
What are the key properties of [(2S)-2-amino-4-methylpentyl] methanesulfonate?
[(2S)-2-amino-4-methylpentyl] methanesulfonate has a molecular weight of 195.28 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-4-methylpentyl] methanesulfonate is sourced from PubChem (CID 59987352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).