(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid

C13H16FNO4S — CID 104906100

IUPAC(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(C(=O)N[C@H](CCSC)C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4S/c1-19-11-7-8(3-4-9(11)14)12(16)15-10(13(17)18)5-6-20-2/h3-4,7,10H,5-6H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyPZTRFWGREMNMIS-SNVBAGLBSA-N
MW301.34 g/mol
LogP1.77
Rot. Bonds7

About (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 104906100) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID104906100
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC Name(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cc(C(=O)N[C@H](CCSC)C(=O)O)ccc1F
InChIInChI=1S/C13H16FNO4S/c1-19-11-7-8(3-4-9(11)14)12(16)15-10(13(17)18)5-6-20-2/h3-4,7,10H,5-6H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1
InChIKeyPZTRFWGREMNMIS-SNVBAGLBSA-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-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81287847
(2S)-4-amino-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-oxobutanoic acid
CID 81282859
(2S)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497555
(2R)-2-[(4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2497560
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
(2R)-2-[(6-methoxypyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 104906521
(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]propanoic acid
CID 81283790
(2R)-2-[(2-fluoro-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 102882019
(2S)-2-[(2-methoxy-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152833
N-(4-aminobutan-2-yl)-4-fluoro-3-methoxybenzamide
CID 81283356

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 104906100) is (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is COc1cc(C(=O)N[C@H](CCSC)C(=O)O)ccc1F.
What is the InChIKey of (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PZTRFWGREMNMIS-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-19-11-7-8(3-4-9(11)14)12(16)15-10(13(17)18)5-6-20-2/h3-4,7,10H,5-6H2,1-2H3,(H,15,16)(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(4-fluoro-3-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-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).