(2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid

C12H23NO7S — CID 107039392

IUPAC(2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
SMILESCCOC(=O)CC[C@H](NS(=O)(=O)CCOC(C)C)C(=O)O
InChIInChI=1S/C12H23NO7S/c1-4-19-11(14)6-5-10(12(15)16)13-21(17,18)8-7-20-9(2)3/h9-10,13H,4-8H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyNPPRAGQPCPILPG-JTQLQIEISA-N
MW325.38 g/mol
LogP0.13
Rot. Bonds11

About (2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid

(2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid (PubChem CID 107039392) has the molecular formula C12H23NO7S and a molecular weight of 325.38 g/mol. Its IUPAC name is (2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
PubChem CID107039392
Molecular FormulaC12H23NO7S
Molecular Weight325.38 g/mol
Exact Mass325.12
IUPAC Name(2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
SMILESCCOC(=O)CC[C@H](NS(=O)(=O)CCOC(C)C)C(=O)O
InChIInChI=1S/C12H23NO7S/c1-4-19-11(14)6-5-10(12(15)16)13-21(17,18)8-7-20-9(2)3/h9-10,13H,4-8H2,1-3H3,(H,15,16)/t10-/m0/s1
InChIKeyNPPRAGQPCPILPG-JTQLQIEISA-N
XLogP0.13
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid?
The IUPAC name of (2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid (CID 107039392) is (2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid is CCOC(=O)CC[C@H](NS(=O)(=O)CCOC(C)C)C(=O)O.
What is the InChIKey of (2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid?
The InChIKey is NPPRAGQPCPILPG-JTQLQIEISA-N. The full InChI is InChI=1S/C12H23NO7S/c1-4-19-11(14)6-5-10(12(15)16)13-21(17,18)8-7-20-9(2)3/h9-10,13H,4-8H2,1-3H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid?
(2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid has a molecular weight of 325.38 g/mol, XLogP of 0.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-5-oxo-2-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid is sourced from PubChem (CID 107039392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).