2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid

C12H18N2O5S — CID 105353266

IUPAC2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)NC(=O)CN1CCCC1=O)C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-2-8(12(18)19)20-7-10(16)13-9(15)6-14-5-3-4-11(14)17/h8H,2-7H2,1H3,(H,18,19)(H,13,15,16)
InChIKeyVFPKLBCCRHUNMC-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.15
Rot. Bonds7

About 2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid

2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid (PubChem CID 105353266) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid
PubChem CID105353266
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid
SMILESCCC(SCC(=O)NC(=O)CN1CCCC1=O)C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-2-8(12(18)19)20-7-10(16)13-9(15)6-14-5-3-4-11(14)17/h8H,2-7H2,1H3,(H,18,19)(H,13,15,16)
InChIKeyVFPKLBCCRHUNMC-UHFFFAOYSA-N
XLogP-0.15
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid?
The IUPAC name of 2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid (CID 105353266) is 2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid.
What is the SMILES notation for 2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid?
The canonical SMILES for 2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid is CCC(SCC(=O)NC(=O)CN1CCCC1=O)C(=O)O.
What is the InChIKey of 2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid?
The InChIKey is VFPKLBCCRHUNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-2-8(12(18)19)20-7-10(16)13-9(15)6-14-5-3-4-11(14)17/h8H,2-7H2,1H3,(H,18,19)(H,13,15,16).
What are the key properties of 2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid?
2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid has a molecular weight of 302.35 g/mol, XLogP of -0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]ethyl]sulfanylbutanoic acid is sourced from PubChem (CID 105353266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).