methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate

C21H18F3N3O5S — CID 156621764

IUPACmethyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)c1cc2nccc(C(F)(F)F)c2s1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H18F3N3O5S/c1-31-19(29)15(27-20(30)32-11-12-5-3-2-4-6-12)10-26-18(28)16-9-14-17(33-16)13(7-8-25-14)21(22,23)24/h2-9,15H,10-11H2,1H3,(H,26,28)(H,27,30)/t15-/m1/s1
InChIKeyPJZOFHJYHRGUNG-OAHLLOKOSA-N
MW481.45 g/mol
LogP3.51
Rot. Bonds7

About methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate

methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (PubChem CID 156621764) has the molecular formula C21H18F3N3O5S and a molecular weight of 481.45 g/mol. Its IUPAC name is methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
PubChem CID156621764
Molecular FormulaC21H18F3N3O5S
Molecular Weight481.45 g/mol
Exact Mass481.09
IUPAC Namemethyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@@H](CNC(=O)c1cc2nccc(C(F)(F)F)c2s1)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H18F3N3O5S/c1-31-19(29)15(27-20(30)32-11-12-5-3-2-4-6-12)10-26-18(28)16-9-14-17(33-16)13(7-8-25-14)21(22,23)24/h2-9,15H,10-11H2,1H3,(H,26,28)(H,27,30)/t15-/m1/s1
InChIKeyPJZOFHJYHRGUNG-OAHLLOKOSA-N
XLogP3.51
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate with MolForge

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Related Compounds

methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[(7-propan-2-yloxythieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;7-propan-2-yloxythieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
CID 158480729
methyl (2R)-2-amino-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate
CID 155458087
benzyl (2R)-3-[(7-cyclopropylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 155760348
cyclopropyl (2R)-2-amino-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]propanoate;cyclopropyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-methylthieno[3,2-b]pyridine-2-carboxylic acid
CID 161238524
methyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130148530
methyl (2R)-3-(chloroamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 89131387
dimethyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
CID 56926837
methyl (2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoate
CID 6999535
methyl 2-(phenylmethoxycarbonylamino)butanoate
CID 562283
benzyl N-[5-[3-hydroxy-4-(trifluoromethyl)-2-pyridinyl]pentan-2-yl]carbamate
CID 140644516
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate (CID 156621764) is methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is COC(=O)[C@@H](CNC(=O)c1cc2nccc(C(F)(F)F)c2s1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
The InChIKey is PJZOFHJYHRGUNG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H18F3N3O5S/c1-31-19(29)15(27-20(30)32-11-12-5-3-2-4-6-12)10-26-18(28)16-9-14-17(33-16)13(7-8-25-14)21(22,23)24/h2-9,15H,10-11H2,1H3,(H,26,28)(H,27,30)/t15-/m1/s1.
What are the key properties of methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate?
methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate has a molecular weight of 481.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(phenylmethoxycarbonylamino)-3-[[7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 156621764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).