2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

C12H18N2O5S — CID 139517000

IUPAC2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCCC1CC(=O)N(CCNC(=O)CSCC(=O)O)C1=O
InChIInChI=1S/C12H18N2O5S/c1-2-8-5-10(16)14(12(8)19)4-3-13-9(15)6-20-7-11(17)18/h8H,2-7H2,1H3,(H,13,15)(H,17,18)
InChIKeyRQLQQGFPTDXGKC-UHFFFAOYSA-N
MW302.35 g/mol
LogP-0.29
Rot. Bonds8

About 2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 139517000) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID139517000
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCCC1CC(=O)N(CCNC(=O)CSCC(=O)O)C1=O
InChIInChI=1S/C12H18N2O5S/c1-2-8-5-10(16)14(12(8)19)4-3-13-9(15)6-20-7-11(17)18/h8H,2-7H2,1H3,(H,13,15)(H,17,18)
InChIKeyRQLQQGFPTDXGKC-UHFFFAOYSA-N
XLogP-0.29
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 139517000) is 2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is CCC1CC(=O)N(CCNC(=O)CSCC(=O)O)C1=O.
What is the InChIKey of 2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is RQLQQGFPTDXGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-2-8-5-10(16)14(12(8)19)4-3-13-9(15)6-20-7-11(17)18/h8H,2-7H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 302.35 g/mol, XLogP of -0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-ethyl-2,5-dioxopyrrolidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 139517000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).