4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid

C13H17NO4S — CID 62480545

IUPAC4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-18-8-7-11(13(16)17)14-12(15)9-3-5-10(19-2)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKUYYMJSSEWUIJE-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.63
Rot. Bonds7

About 4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid

4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid (PubChem CID 62480545) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
PubChem CID62480545
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1ccc(SC)cc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-18-8-7-11(13(16)17)14-12(15)9-3-5-10(19-2)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKUYYMJSSEWUIJE-UHFFFAOYSA-N
XLogP1.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
2-[(4-methylsulfanylbenzoyl)amino]pentanedioic acid
CID 60657122
2-[(4-methylsulfanylbenzoyl)amino]hexanoic acid
CID 43387142
2-[(4-methylsulfanylbenzoyl)amino]butanoic acid
CID 43387436
5-methoxy-2-[(4-methylbenzoyl)amino]pentanoic acid
CID 81077151
2-[(3,4-diethoxybenzoyl)amino]-4-methoxybutanoic acid
CID 120702074
4-methoxy-2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]butanoic acid
CID 120702424
5-methoxy-2-[(4-methoxybenzoyl)amino]pentanoic acid
CID 81077484
2-[(5-fluoropyridine-3-carbonyl)amino]-4-methoxybutanoic acid
CID 104785549
2-[[4-(diethylsulfamoyl)benzoyl]amino]-4-methoxybutanoic acid
CID 120702262
2-[(3-acetamido-4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 120702531

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid (CID 62480545) is 4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid is COCCC(NC(=O)c1ccc(SC)cc1)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
The InChIKey is KUYYMJSSEWUIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-18-8-7-11(13(16)17)14-12(15)9-3-5-10(19-2)6-4-9/h3-6,11H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid?
4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(4-methylsulfanylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 62480545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).