2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid

C15H19NO5S — CID 140569334

IUPAC2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)NC(CCSC)C(=O)O)c(C(C)=O)c1
InChIInChI=1S/C15H19NO5S/c1-9(17)12-8-10(21-2)4-5-11(12)14(18)16-13(15(19)20)6-7-22-3/h4-5,8,13H,6-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyDLSOLBPJRGBCIG-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.83
Rot. Bonds8

About 2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 140569334) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is 2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID140569334
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)NC(CCSC)C(=O)O)c(C(C)=O)c1
InChIInChI=1S/C15H19NO5S/c1-9(17)12-8-10(21-2)4-5-11(12)14(18)16-13(15(19)20)6-7-22-3/h4-5,8,13H,6-7H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyDLSOLBPJRGBCIG-UHFFFAOYSA-N
XLogP1.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 102882019
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 82546323
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 7828591
(2R)-2-[(2,4-dimethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 30045030
(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
4-hydroxy-2-[(2-hydroxy-4-methoxybenzoyl)amino]butanoic acid
CID 61243996

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 140569334) is 2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is COc1ccc(C(=O)NC(CCSC)C(=O)O)c(C(C)=O)c1.
What is the InChIKey of 2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is DLSOLBPJRGBCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-9(17)12-8-10(21-2)4-5-11(12)14(18)16-13(15(19)20)6-7-22-3/h4-5,8,13H,6-7H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 325.39 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 140569334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).