[(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate

C10H13NO4S — CID 11085985

IUPAC[(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C(N)=O)cc1
InChIInChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(13,14)15-8(2)10(11)12/h3-6,8H,1-2H3,(H2,11,12)/t8-/m1/s1
InChIKeyOUXKQZJHHWZAIE-MRVPVSSYSA-N
MW243.28 g/mol
LogP0.57
Rot. Bonds4

About [(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate

[(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 11085985) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is [(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate
PubChem CID11085985
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name[(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](C)C(N)=O)cc1
InChIInChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(13,14)15-8(2)10(11)12/h3-6,8H,1-2H3,(H2,11,12)/t8-/m1/s1
InChIKeyOUXKQZJHHWZAIE-MRVPVSSYSA-N
XLogP0.57
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.57
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 [(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate (CID 11085985) is [(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](C)C(N)=O)cc1.
What is the InChIKey of [(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is OUXKQZJHHWZAIE-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-7-3-5-9(6-4-7)16(13,14)15-8(2)10(11)12/h3-6,8H,1-2H3,(H2,11,12)/t8-/m1/s1.
What are the key properties of [(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate?
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 243.28 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-amino-1-oxopropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11085985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).