2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid

C9H15NO5S — CID 43240961

IUPAC2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)CCCNC(=O)CSCC(=O)O
InChIInChI=1S/C9H15NO5S/c1-15-9(14)3-2-4-10-7(11)5-16-6-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeySUXLHBYXKSOVHX-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.13
Rot. Bonds8

About 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 43240961) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID43240961
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid
SMILESCOC(=O)CCCNC(=O)CSCC(=O)O
InChIInChI=1S/C9H15NO5S/c1-15-9(14)3-2-4-10-7(11)5-16-6-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13)
InChIKeySUXLHBYXKSOVHX-UHFFFAOYSA-N
XLogP-0.13
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid (CID 43240961) is 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid is COC(=O)CCCNC(=O)CSCC(=O)O.
What is the InChIKey of 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is SUXLHBYXKSOVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-15-9(14)3-2-4-10-7(11)5-16-6-8(12)13/h2-6H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 249.29 g/mol, XLogP of -0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 43240961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).