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

C10H17NO5S — CID 43241051

IUPAC2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCOC(=O)CCCNC(=O)CSC(C)C(=O)O
InChIInChI=1S/C10H17NO5S/c1-7(10(14)15)17-6-8(12)11-5-3-4-9(13)16-2/h7H,3-6H2,1-2H3,(H,11,12)(H,14,15)
InChIKeySMMLDCJYTOPLAZ-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.26
Rot. Bonds8

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

2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43241051) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43241051
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid
SMILESCOC(=O)CCCNC(=O)CSC(C)C(=O)O
InChIInChI=1S/C10H17NO5S/c1-7(10(14)15)17-6-8(12)11-5-3-4-9(13)16-2/h7H,3-6H2,1-2H3,(H,11,12)(H,14,15)
InChIKeySMMLDCJYTOPLAZ-UHFFFAOYSA-N
XLogP0.26
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.26
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]sulfanylpropanoic acid?
The IUPAC name of 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid (CID 43241051) is 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid is COC(=O)CCCNC(=O)CSC(C)C(=O)O.
What is the InChIKey of 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is SMMLDCJYTOPLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-7(10(14)15)17-6-8(12)11-5-3-4-9(13)16-2/h7H,3-6H2,1-2H3,(H,11,12)(H,14,15).
What are the key properties of 2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid?
2-[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 263.31 g/mol, XLogP of 0.26, 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]sulfanylpropanoic acid is sourced from PubChem (CID 43241051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).