2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid

C11H15NO4S — CID 12801699

IUPAC2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
SMILESCC(CS)C(=O)N(CC(=O)O)Cc1ccco1
InChIInChI=1S/C11H15NO4S/c1-8(7-17)11(15)12(6-10(13)14)5-9-3-2-4-16-9/h2-4,8,17H,5-7H2,1H3,(H,13,14)
InChIKeySISFSBJXTQYYDZ-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.26
Rot. Bonds6

About 2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid

2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid (PubChem CID 12801699) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
PubChem CID12801699
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Name2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid
SMILESCC(CS)C(=O)N(CC(=O)O)Cc1ccco1
InChIInChI=1S/C11H15NO4S/c1-8(7-17)11(15)12(6-10(13)14)5-9-3-2-4-16-9/h2-4,8,17H,5-7H2,1H3,(H,13,14)
InChIKeySISFSBJXTQYYDZ-UHFFFAOYSA-N
XLogP1.26
TPSA70.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
The IUPAC name of 2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid (CID 12801699) is 2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
The canonical SMILES for 2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid is CC(CS)C(=O)N(CC(=O)O)Cc1ccco1.
What is the InChIKey of 2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
The InChIKey is SISFSBJXTQYYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S/c1-8(7-17)11(15)12(6-10(13)14)5-9-3-2-4-16-9/h2-4,8,17H,5-7H2,1H3,(H,13,14).
What are the key properties of 2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid?
2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid has a molecular weight of 257.31 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-2-ylmethyl-(2-methyl-3-sulfanylpropanoyl)amino]acetic acid is sourced from PubChem (CID 12801699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).