4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid

C13H17NO4S — CID 3688853

IUPAC4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-19-8-7-11(13(16)17)14-12(15)9-18-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyPRBWCDOXQVNOTE-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.39
Rot. Bonds8

About 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid

4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid (PubChem CID 3688853) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid
PubChem CID3688853
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid
SMILESCSCCC(NC(=O)COc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-19-8-7-11(13(16)17)14-12(15)9-18-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyPRBWCDOXQVNOTE-UHFFFAOYSA-N
XLogP1.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid (CID 3688853) is 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid is CSCCC(NC(=O)COc1ccccc1)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
The InChIKey is PRBWCDOXQVNOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-19-8-7-11(13(16)17)14-12(15)9-18-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid?
4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[(2-phenoxyacetyl)amino]butanoic acid is sourced from PubChem (CID 3688853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).