2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

C13H20N2O5S — CID 139516819

IUPAC2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1CC(C)C(=O)N(CCNC(=O)CSCC(=O)O)C1=O
InChIInChI=1S/C13H20N2O5S/c1-8-5-9(2)13(20)15(12(8)19)4-3-14-10(16)6-21-7-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyDXALVQQQNFDTDC-UHFFFAOYSA-N
MW316.38 g/mol
LogP-0.05
Rot. Bonds7

About 2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 139516819) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID139516819
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Name2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1CC(C)C(=O)N(CCNC(=O)CSCC(=O)O)C1=O
InChIInChI=1S/C13H20N2O5S/c1-8-5-9(2)13(20)15(12(8)19)4-3-14-10(16)6-21-7-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyDXALVQQQNFDTDC-UHFFFAOYSA-N
XLogP-0.05
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.05
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-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 139516819) is 2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is CC1CC(C)C(=O)N(CCNC(=O)CSCC(=O)O)C1=O.
What is the InChIKey of 2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is DXALVQQQNFDTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-8-5-9(2)13(20)15(12(8)19)4-3-14-10(16)6-21-7-11(17)18/h8-9H,3-7H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 316.38 g/mol, XLogP of -0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,5-dimethyl-2,6-dioxopiperidin-1-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 139516819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).