(3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C21H19FN2O3S — CID 71239937

IUPAC(3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1csc(-c2cccc(C)c2F)n1
InChIInChI=1S/C21H19FN2O3S/c1-12-6-3-4-8-14(12)16(10-18(25)26)23-20(27)17-11-28-21(24-17)15-9-5-7-13(2)19(15)22/h3-9,11,16H,10H2,1-2H3,(H,23,27)(H,25,26)/t16-/m0/s1
InChIKeyTVLSPVUEUDIZPY-INIZCTEOSA-N
MW398.46 g/mol
LogP4.51
Rot. Bonds6

About (3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 71239937) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is (3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID71239937
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC Name(3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1[C@H](CC(=O)O)NC(=O)c1csc(-c2cccc(C)c2F)n1
InChIInChI=1S/C21H19FN2O3S/c1-12-6-3-4-8-14(12)16(10-18(25)26)23-20(27)17-11-28-21(24-17)15-9-5-7-13(2)19(15)22/h3-9,11,16H,10H2,1-2H3,(H,23,27)(H,25,26)/t16-/m0/s1
InChIKeyTVLSPVUEUDIZPY-INIZCTEOSA-N
XLogP4.51
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 71239937) is (3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1[C@H](CC(=O)O)NC(=O)c1csc(-c2cccc(C)c2F)n1.
What is the InChIKey of (3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is TVLSPVUEUDIZPY-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-12-6-3-4-8-14(12)16(10-18(25)26)23-20(27)17-11-28-21(24-17)15-9-5-7-13(2)19(15)22/h3-9,11,16H,10H2,1-2H3,(H,23,27)(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 398.46 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(2-fluoro-3-methylphenyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 71239937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).