methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate

C16H18FN3O3S — CID 167117347

IUPACmethyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCCc1nscc1-c1cc(F)cc(C(=O)NCC(N)C(=O)OC)c1
InChIInChI=1S/C16H18FN3O3S/c1-3-14-12(8-24-20-14)9-4-10(6-11(17)5-9)15(21)19-7-13(18)16(22)23-2/h4-6,8,13H,3,7,18H2,1-2H3,(H,19,21)
InChIKeyDWEJWFOJOSAZPP-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.74
Rot. Bonds6

About methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate

methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate (PubChem CID 167117347) has the molecular formula C16H18FN3O3S and a molecular weight of 351.40 g/mol. Its IUPAC name is methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
PubChem CID167117347
Molecular FormulaC16H18FN3O3S
Molecular Weight351.40 g/mol
Exact Mass351.11
IUPAC Namemethyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCCc1nscc1-c1cc(F)cc(C(=O)NCC(N)C(=O)OC)c1
InChIInChI=1S/C16H18FN3O3S/c1-3-14-12(8-24-20-14)9-4-10(6-11(17)5-9)15(21)19-7-13(18)16(22)23-2/h4-6,8,13H,3,7,18H2,1-2H3,(H,19,21)
InChIKeyDWEJWFOJOSAZPP-UHFFFAOYSA-N
XLogP1.74
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate with MolForge

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Related Compounds

benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 164526873
methyl 2-amino-3-[[3-(2-ethylfuran-3-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117372
ethyl (2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoate
CID 164527000
(2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526841
(2R)-2-amino-3-[[3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526780
(2R)-2-amino-3-[[3-(5-tert-butyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527264
methyl 2-chloro-3-[(3,5-difluorobenzoyl)amino]propanoate
CID 103492785
2-amino-3-[[3-(3-ethylimidazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527008
2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527255
(2R)-2-amino-3-[[3-fluoro-5-[4-(methoxymethyl)-1-methylpyrazol-3-yl]benzoyl]amino]propanoic acid
CID 164527223
N-(2,2-dimethoxyethyl)-3,5-difluorobenzamide
CID 55025954
N-(2-aminopentyl)-3,5-difluorobenzamide
CID 115737672

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The IUPAC name of methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate (CID 167117347) is methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate.
What is the SMILES notation for methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The canonical SMILES for methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate is CCc1nscc1-c1cc(F)cc(C(=O)NCC(N)C(=O)OC)c1.
What is the InChIKey of methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The InChIKey is DWEJWFOJOSAZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3S/c1-3-14-12(8-24-20-14)9-4-10(6-11(17)5-9)15(21)19-7-13(18)16(22)23-2/h4-6,8,13H,3,7,18H2,1-2H3,(H,19,21).
What are the key properties of methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate has a molecular weight of 351.40 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate is sourced from PubChem (CID 167117347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).