methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate

C16H17FN2O3S — CID 95595233

IUPACmethyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)c1cnc(C)s1)Cc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O3S/c1-10-18-9-14(23-10)15(20)19-8-12(16(21)22-2)7-11-3-5-13(17)6-4-11/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyPVIAJUDLMYSHBI-GFCCVEGCSA-N
MW336.39 g/mol
LogP2.35
Rot. Bonds6

About methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate

methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate (PubChem CID 95595233) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate
PubChem CID95595233
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Namemethyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)c1cnc(C)s1)Cc1ccc(F)cc1
InChIInChI=1S/C16H17FN2O3S/c1-10-18-9-14(23-10)15(20)19-8-12(16(21)22-2)7-11-3-5-13(17)6-4-11/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)/t12-/m1/s1
InChIKeyPVIAJUDLMYSHBI-GFCCVEGCSA-N
XLogP2.35
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate?
The IUPAC name of methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate (CID 95595233) is methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate?
The canonical SMILES for methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate is COC(=O)[C@@H](CNC(=O)c1cnc(C)s1)Cc1ccc(F)cc1.
What is the InChIKey of methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate?
The InChIKey is PVIAJUDLMYSHBI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-10-18-9-14(23-10)15(20)19-8-12(16(21)22-2)7-11-3-5-13(17)6-4-11/h3-6,9,12H,7-8H2,1-2H3,(H,19,20)/t12-/m1/s1.
What are the key properties of methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate?
methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate has a molecular weight of 336.39 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-fluorophenyl)methyl]-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]propanoate is sourced from PubChem (CID 95595233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).