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

C13H17NO5S — CID 24697031

IUPAC2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)NC(CCSC)C(=O)O)c(O)c1
InChIInChI=1S/C13H17NO5S/c1-19-8-3-4-9(11(15)7-8)12(16)14-10(13(17)18)5-6-20-2/h3-4,7,10,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyXXZYIGNFABBCOH-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.34
Rot. Bonds7

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

2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 24697031) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID24697031
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)NC(CCSC)C(=O)O)c(O)c1
InChIInChI=1S/C13H17NO5S/c1-19-8-3-4-9(11(15)7-8)12(16)14-10(13(17)18)5-6-20-2/h3-4,7,10,15H,5-6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyXXZYIGNFABBCOH-UHFFFAOYSA-N
XLogP1.34
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(2,4-dihydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 40553433
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 102882019
2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 140569334
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 82546323
4-hydroxy-2-[(2-hydroxy-4-methoxybenzoyl)amino]butanoic acid
CID 61243996
(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
2-[(2-hydroxy-4-methoxybenzoyl)amino]-5-methoxypentanoic acid
CID 81085345
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2S)-2-[(2-chloro-5-hydroxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 106500234
(2S)-2-[[2-[(4-methoxybenzoyl)amino]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 7828591
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004

Frequently Asked Questions

What is the IUPAC name of 2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 24697031) is 2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is COc1ccc(C(=O)NC(CCSC)C(=O)O)c(O)c1.
What is the InChIKey of 2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is XXZYIGNFABBCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-8-3-4-9(11(15)7-8)12(16)14-10(13(17)18)5-6-20-2/h3-4,7,10,15H,5-6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.34, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 24697031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).