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2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid

C16H23N3O4S — CID 122120592

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCSc1cccc(NC(=O)CN(CCNC(C)=O)C(C)C(=O)O)c1
InChIInChI=1S/C16H23N3O4S/c1-11(16(22)23)19(8-7-17-12(2)20)10-15(21)18-13-5-4-6-14(9-13)24-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyLRUGSIKOJXIGCS-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.26
Rot. Bonds9

About 2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid

2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid (PubChem CID 122120592) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
PubChem CID122120592
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid
SMILESCSc1cccc(NC(=O)CN(CCNC(C)=O)C(C)C(=O)O)c1
InChIInChI=1S/C16H23N3O4S/c1-11(16(22)23)19(8-7-17-12(2)20)10-15(21)18-13-5-4-6-14(9-13)24-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,20)(H,18,21)(H,22,23)
InChIKeyLRUGSIKOJXIGCS-UHFFFAOYSA-N
XLogP1.26
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid (CID 122120592) is 2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid is CSc1cccc(NC(=O)CN(CCNC(C)=O)C(C)C(=O)O)c1.
What is the InChIKey of 2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid?
The InChIKey is LRUGSIKOJXIGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-11(16(22)23)19(8-7-17-12(2)20)10-15(21)18-13-5-4-6-14(9-13)24-3/h4-6,9,11H,7-8,10H2,1-3H3,(H,17,20)(H,18,21)(H,22,23).
What are the key properties of 2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid?
2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid has a molecular weight of 353.44 g/mol, XLogP of 1.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetamidoethyl-[2-(3-methylsulfanylanilino)-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122120592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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