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

C22H22FN3O3S — CID 164526873

IUPACbenzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCCc1nscc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H22FN3O3S/c1-2-20-18(13-30-26-20)15-8-16(10-17(23)9-15)21(27)25-11-19(24)22(28)29-12-14-6-4-3-5-7-14/h3-10,13,19H,2,11-12,24H2,1H3,(H,25,27)/t19-/m1/s1
InChIKeyXOQJQECZULPVAG-LJQANCHMSA-N
MW427.50 g/mol
LogP3.31
Rot. Bonds8

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

benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate (PubChem CID 164526873) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
PubChem CID164526873
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Namebenzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
SMILESCCc1nscc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)OCc2ccccc2)c1
InChIInChI=1S/C22H22FN3O3S/c1-2-20-18(13-30-26-20)15-8-16(10-17(23)9-15)21(27)25-11-19(24)22(28)29-12-14-6-4-3-5-7-14/h3-10,13,19H,2,11-12,24H2,1H3,(H,25,27)/t19-/m1/s1
InChIKeyXOQJQECZULPVAG-LJQANCHMSA-N
XLogP3.31
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117347
ethyl (2R)-2-amino-3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoate
CID 164527000
benzyl 3-[[3-(2-ethylphenyl)-5-fluorobenzoyl]amino]propanoate
CID 164526971
methyl 2-amino-3-[[3-(2-ethylfuran-3-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117372
2-amino-3-[[3-(2-carbamoylphenyl)-5-fluorobenzoyl]amino]propanoic acid
CID 164527255
(2R)-2-amino-3-[[3-(5-ethyl-1,2-oxazol-4-yl)-5-fluorobenzoyl]amino]propanoic acid
CID 164526780
benzyl (2R)-3-[[3-fluoro-5-(3-propan-2-yltriazol-4-yl)benzoyl]amino]-2-methylpropanoate
CID 164527488
benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 134608665
phenyl 2-amino-3-[[3-(4-chloro-1-ethylpyrazol-5-yl)-5-fluorobenzoyl]amino]propanoate
CID 167117374
benzyl (2R)-3-[(3-ethyl-5-fluoro-4-methylbenzoyl)amino]-2-methylpropanoate
CID 164526849
benzyl (2R)-2-amino-3-(methylamino)propanoate
CID 95383646
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The IUPAC name of benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate (CID 164526873) is benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate.
What is the SMILES notation for benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The canonical SMILES for benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate is CCc1nscc1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
The InChIKey is XOQJQECZULPVAG-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c1-2-20-18(13-30-26-20)15-8-16(10-17(23)9-15)21(27)25-11-19(24)22(28)29-12-14-6-4-3-5-7-14/h3-10,13,19H,2,11-12,24H2,1H3,(H,25,27)/t19-/m1/s1.
What are the key properties of benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate?
benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate has a molecular weight of 427.50 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-amino-3-[[3-(3-ethyl-1,2-thiazol-4-yl)-5-fluorobenzoyl]amino]propanoate is sourced from PubChem (CID 164526873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).