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

C13H18N2O4S — CID 82546323

IUPAC2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)NC(CCSC)C(=O)O)c(N)c1
InChIInChI=1S/C13H18N2O4S/c1-19-8-3-4-9(10(14)7-8)12(16)15-11(13(17)18)5-6-20-2/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQWTWEMSQEQRNSJ-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.21
Rot. Bonds7

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

2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 82546323) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID82546323
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)NC(CCSC)C(=O)O)c(N)c1
InChIInChI=1S/C13H18N2O4S/c1-19-8-3-4-9(10(14)7-8)12(16)15-11(13(17)18)5-6-20-2/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyQWTWEMSQEQRNSJ-UHFFFAOYSA-N
XLogP1.21
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
(2R)-2-[(2-amino-4-methoxybenzoyl)amino]pentanoic acid
CID 103869949
2-[(2-amino-4-methoxybenzoyl)amino]-4-methoxybutanoic acid
CID 115413154
2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 140569334
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 102882019
(2R)-2-[(2-amino-4-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909174
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2R)-2-[(2-amino-4-methoxybenzoyl)amino]propanoic acid
CID 96696434
2-amino-4-methoxy-N-propan-2-ylbenzamide
CID 14274445

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 82546323) is 2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is COc1ccc(C(=O)NC(CCSC)C(=O)O)c(N)c1.
What is the InChIKey of 2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QWTWEMSQEQRNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-19-8-3-4-9(10(14)7-8)12(16)15-11(13(17)18)5-6-20-2/h3-4,7,11H,5-6,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 298.36 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 82546323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).