(2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid

C18H20FNO5S — CID 100556939

IUPAC(2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
SMILESCCOc1ccccc1C[C@@H](C(=O)O)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H20FNO5S/c1-3-25-17-7-5-4-6-13(17)12-16(18(21)22)20(26(2,23)24)15-10-8-14(19)9-11-15/h4-11,16H,3,12H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyCYOZXBSDCQVVNE-INIZCTEOSA-N
MW381.43 g/mol
LogP2.69
Rot. Bonds8

About (2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid

(2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid (PubChem CID 100556939) has the molecular formula C18H20FNO5S and a molecular weight of 381.43 g/mol. Its IUPAC name is (2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
PubChem CID100556939
Molecular FormulaC18H20FNO5S
Molecular Weight381.43 g/mol
Exact Mass381.10
IUPAC Name(2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
SMILESCCOc1ccccc1C[C@@H](C(=O)O)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H20FNO5S/c1-3-25-17-7-5-4-6-13(17)12-16(18(21)22)20(26(2,23)24)15-10-8-14(19)9-11-15/h4-11,16H,3,12H2,1-2H3,(H,21,22)/t16-/m0/s1
InChIKeyCYOZXBSDCQVVNE-INIZCTEOSA-N
XLogP2.69
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100556948
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-methoxyphenyl)propanoic acid
CID 100556679
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(2-phenylsulfanylphenyl)propanoic acid
CID 100557740
(2S)-2-(4-fluoro-N-methylsulfonylanilino)-3-(4-fluorophenyl)propanoic acid
CID 100555715
2-(4-fluoro-N-methylsulfonylanilino)pentanoic acid
CID 68897693
3-(3-chlorophenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 133241613
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenoxyethyl)butanamide
CID 133229509
(2S)-3-(3-chloro-4-methoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid
CID 100557509
N-(3-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 53284207
N-[(2-ethoxyphenyl)methyl]-2-(3-fluoro-N-methylsulfonylanilino)propanamide
CID 53288205
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
N-(2-ethoxyphenyl)-2-(N-methylsulfonylanilino)propanamide
CID 2913303

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The IUPAC name of (2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid (CID 100556939) is (2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid.
What is the SMILES notation for (2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The canonical SMILES for (2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid is CCOc1ccccc1C[C@@H](C(=O)O)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
The InChIKey is CYOZXBSDCQVVNE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20FNO5S/c1-3-25-17-7-5-4-6-13(17)12-16(18(21)22)20(26(2,23)24)15-10-8-14(19)9-11-15/h4-11,16H,3,12H2,1-2H3,(H,21,22)/t16-/m0/s1.
What are the key properties of (2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid?
(2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2-ethoxyphenyl)-2-(4-fluoro-N-methylsulfonylanilino)propanoic acid is sourced from PubChem (CID 100556939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).