3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid

C15H15FN2O3S — CID 75421701

IUPAC3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCc1ncc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)s1
InChIInChI=1S/C15H15FN2O3S/c1-2-13-17-8-12(22-13)15(21)18-11(7-14(19)20)9-3-5-10(16)6-4-9/h3-6,8,11H,2,7H2,1H3,(H,18,21)(H,19,20)
InChIKeyNMMGDRKHJAVZJM-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.79
Rot. Bonds6

About 3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid

3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 75421701) has the molecular formula C15H15FN2O3S and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID75421701
Molecular FormulaC15H15FN2O3S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid
SMILESCCc1ncc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)s1
InChIInChI=1S/C15H15FN2O3S/c1-2-13-17-8-12(22-13)15(21)18-11(7-14(19)20)9-3-5-10(16)6-4-9/h3-6,8,11H,2,7H2,1H3,(H,18,21)(H,19,20)
InChIKeyNMMGDRKHJAVZJM-UHFFFAOYSA-N
XLogP2.79
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid (CID 75421701) is 3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is CCc1ncc(C(=O)NC(CC(=O)O)c2ccc(F)cc2)s1.
What is the InChIKey of 3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is NMMGDRKHJAVZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3S/c1-2-13-17-8-12(22-13)15(21)18-11(7-14(19)20)9-3-5-10(16)6-4-9/h3-6,8,11H,2,7H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid?
3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-1,3-thiazole-5-carbonyl)amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 75421701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).