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

C13H16FNO4S — CID 102882019

IUPAC(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](CCSC)C(=O)O)c(F)c1
InChIInChI=1S/C13H16FNO4S/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,5-6H2,1-2H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyKHJCHMYLFXNUQF-LLVKDONJSA-N
MW301.34 g/mol
LogP1.77
Rot. Bonds7

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

(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 102882019) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is (2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID102882019
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(C(=O)N[C@H](CCSC)C(=O)O)c(F)c1
InChIInChI=1S/C13H16FNO4S/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,5-6H2,1-2H3,(H,15,16)(H,17,18)/t11-/m1/s1
InChIKeyKHJCHMYLFXNUQF-LLVKDONJSA-N
XLogP1.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
2-[(2-acetyl-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 140569334
2-[(2-amino-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 82546323
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381
(2R)-2-[(2-amino-5-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909181
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylpentanoic acid
CID 103804241
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
(2R)-2-[(4-amino-2-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 107208004

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 102882019) is (2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is COc1ccc(C(=O)N[C@H](CCSC)C(=O)O)c(F)c1.
What is the InChIKey of (2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KHJCHMYLFXNUQF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16FNO4S/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,5-6H2,1-2H3,(H,15,16)(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 301.34 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 102882019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).