propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate

C15H21NO5S — CID 162513761

IUPACpropan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate
SMILESCC(C)OC(=O)CC(=O)CC(NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H21NO5S/c1-11(2)21-15(18)10-13(17)9-14(16-22(3,19)20)12-7-5-4-6-8-12/h4-8,11,14,16H,9-10H2,1-3H3
InChIKeyMUTPLHBICYXPET-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.58
Rot. Bonds8

About propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate

propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate (PubChem CID 162513761) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namepropan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate
PubChem CID162513761
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Namepropan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate
SMILESCC(C)OC(=O)CC(=O)CC(NS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H21NO5S/c1-11(2)21-15(18)10-13(17)9-14(16-22(3,19)20)12-7-5-4-6-8-12/h4-8,11,14,16H,9-10H2,1-3H3
InChIKeyMUTPLHBICYXPET-UHFFFAOYSA-N
XLogP1.58
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate?
The IUPAC name of propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate (CID 162513761) is propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate.
What is the SMILES notation for propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate?
The canonical SMILES for propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate is CC(C)OC(=O)CC(=O)CC(NS(C)(=O)=O)c1ccccc1.
What is the InChIKey of propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate?
The InChIKey is MUTPLHBICYXPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-11(2)21-15(18)10-13(17)9-14(16-22(3,19)20)12-7-5-4-6-8-12/h4-8,11,14,16H,9-10H2,1-3H3.
What are the key properties of propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate?
propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate has a molecular weight of 327.40 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(methanesulfonamido)-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 162513761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).