methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride

C42H42ClF3N6O11S2 — CID 158273226

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

methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (PubChem CID 158273226) has the molecular formula C42H42ClF3N6O11S2 and a molecular weight of 963.41 g/mol. Its IUPAC name is methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
• PubChem CID: 158273226
• Molecular Formula: C42H42ClF3N6O11S2
• Molecular Weight: 963.41 g/mol
• Exact Mass: 962.20
• IUPAC Name: methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride
• SMILES: COC(=O)[C@@H](CN)NC(=O)OCc1ccccc1.COC(=O)[C@@H](CNC(=O)c1cc2nccc(C)c2s1)NC(=O)OCc1ccccc1.Cl.O=C(O)c1cc2nccc(C(F)(F)F)c2s1
• InChI: InChI=1S/C21H21N3O5S.C12H16N2O4.C9H4F3NO2S.ClH/c1-13-8-9-22-15-10-17(30-18(13)15)19(25)23-11-16(20(26)28-2)24-21(27)29-12-14-6-4-3-5-7-14;1-17-11(15)10(7-13)14-12(16)18-8-9-5-3-2-4-6-9;10-9(11,12)4-1-2-13-5-3-6(8(14)15)16-7(4)5;/h3-10,16H,11-12H2,1-2H3,(H,23,25)(H,24,27);2-6,10H,7-8,13H2,1H3,(H,14,16);1-3H,(H,14,15);1H/t16-;10-;;/m11../s1
• InChIKey: CWGZTAOHWKRYFB-LERWACRDSA-N
• XLogP: 6.65
• TPSA: 247.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.41
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?

The IUPAC name of methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride (CID 158273226) is methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride.

What is the SMILES notation for methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?

The canonical SMILES for methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is COC(=O)[C@@H](CN)NC(=O)OCc1ccccc1.COC(=O)[C@@H](CNC(=O)c1cc2nccc(C)c2s1)NC(=O)OCc1ccccc1.Cl.O=C(O)c1cc2nccc(C(F)(F)F)c2s1.

What is the InChIKey of methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?

The InChIKey is CWGZTAOHWKRYFB-LERWACRDSA-N. The full InChI is InChI=1S/C21H21N3O5S.C12H16N2O4.C9H4F3NO2S.ClH/c1-13-8-9-22-15-10-17(30-18(13)15)19(25)23-11-16(20(26)28-2)24-21(27)29-12-14-6-4-3-5-7-14;1-17-11(15)10(7-13)14-12(16)18-8-9-5-3-2-4-6-9;10-9(11,12)4-1-2-13-5-3-6(8(14)15)16-7(4)5;/h3-10,16H,11-12H2,1-2H3,(H,23,25)(H,24,27);2-6,10H,7-8,13H2,1H3,(H,14,16);1-3H,(H,14,15);1H/t16-;10-;;/m11../s1.

What are the key properties of methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride?

methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride has a molecular weight of 963.41 g/mol, XLogP of 6.65, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-3-amino-2-(phenylmethoxycarbonylamino)propanoate;methyl (2R)-3-[(7-methylthieno[3,2-b]pyridine-2-carbonyl)amino]-2-(phenylmethoxycarbonylamino)propanoate;7-(trifluoromethyl)thieno[3,2-b]pyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 158273226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).