(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid

C11H12N2O6S2 — CID 106265938

IUPAC(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NS(=O)(=O)c1ccc(C#N)s1)C(=O)O
InChIInChI=1S/C11H12N2O6S2/c1-19-9(14)4-3-8(11(15)16)13-21(17,18)10-5-2-7(6-12)20-10/h2,5,8,13H,3-4H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyVMIUWAUGMLQEFM-QMMMGPOBSA-N
MW332.36 g/mol
LogP0.30
Rot. Bonds7

About (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid

(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid (PubChem CID 106265938) has the molecular formula C11H12N2O6S2 and a molecular weight of 332.36 g/mol. Its IUPAC name is (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
PubChem CID106265938
Molecular FormulaC11H12N2O6S2
Molecular Weight332.36 g/mol
Exact Mass332.01
IUPAC Name(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
SMILESCOC(=O)CC[C@H](NS(=O)(=O)c1ccc(C#N)s1)C(=O)O
InChIInChI=1S/C11H12N2O6S2/c1-19-9(14)4-3-8(11(15)16)13-21(17,18)10-5-2-7(6-12)20-10/h2,5,8,13H,3-4H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyVMIUWAUGMLQEFM-QMMMGPOBSA-N
XLogP0.30
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The IUPAC name of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid (CID 106265938) is (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid is COC(=O)CC[C@H](NS(=O)(=O)c1ccc(C#N)s1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
The InChIKey is VMIUWAUGMLQEFM-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12N2O6S2/c1-19-9(14)4-3-8(11(15)16)13-21(17,18)10-5-2-7(6-12)20-10/h2,5,8,13H,3-4H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid?
(2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid has a molecular weight of 332.36 g/mol, XLogP of 0.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyanothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid is sourced from PubChem (CID 106265938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).