2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid

C10H14N2O6S — CID 23647355

IUPAC2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCOC(=O)C(N)CSC1CC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C10H14N2O6S/c1-18-10(17)5(11)4-19-6-2-7(13)12(9(6)16)3-8(14)15/h5-6H,2-4,11H2,1H3,(H,14,15)
InChIKeyDBPQDRPGWNZYPS-UHFFFAOYSA-N
MW290.30 g/mol
LogP-1.57
Rot. Bonds6

About 2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid

2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid (PubChem CID 23647355) has the molecular formula C10H14N2O6S and a molecular weight of 290.30 g/mol. Its IUPAC name is 2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid
PubChem CID23647355
Molecular FormulaC10H14N2O6S
Molecular Weight290.30 g/mol
Exact Mass290.06
IUPAC Name2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid
SMILESCOC(=O)C(N)CSC1CC(=O)N(CC(=O)O)C1=O
InChIInChI=1S/C10H14N2O6S/c1-18-10(17)5(11)4-19-6-2-7(13)12(9(6)16)3-8(14)15/h5-6H,2-4,11H2,1H3,(H,14,15)
InChIKeyDBPQDRPGWNZYPS-UHFFFAOYSA-N
XLogP-1.57
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.30
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid (CID 23647355) is 2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid is COC(=O)C(N)CSC1CC(=O)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid?
The InChIKey is DBPQDRPGWNZYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O6S/c1-18-10(17)5(11)4-19-6-2-7(13)12(9(6)16)3-8(14)15/h5-6H,2-4,11H2,1H3,(H,14,15).
What are the key properties of 2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid?
2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid has a molecular weight of 290.30 g/mol, XLogP of -1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-3-methoxy-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 23647355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).