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

C46H53ClN6O13S2 — CID 158480729

About 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

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 (PubChem CID 158480729) has the molecular formula C46H53ClN6O13S2 and a molecular weight of 997.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158480729
• Molecular Formula: C46H53ClN6O13S2
• Molecular Weight: 997.55 g/mol
• Exact Mass: 996.28
• IUPAC Name: 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
• SMILES: CC(C)Oc1ccnc2cc(C(=O)O)sc12.COC(=O)[C@@H](CN)NC(=O)OCc1ccccc1.COC(=O)[C@@H](CNC(=O)c1cc2nccc(OC(C)C)c2s1)NC(=O)OCc1ccccc1.Cl
• InChI: InChI=1S/C23H25N3O6S.C12H16N2O4.C11H11NO3S.ClH/c1-14(2)32-18-9-10-24-16-11-19(33-20(16)18)21(27)25-12-17(22(28)30-3)26-23(29)31-13-15-7-5-4-6-8-15;1-17-11(15)10(7-13)14-12(16)18-8-9-5-3-2-4-6-9;1-6(2)15-8-3-4-12-7-5-9(11(13)14)16-10(7)8;/h4-11,14,17H,12-13H2,1-3H3,(H,25,27)(H,26,29);2-6,10H,7-8,13H2,1H3,(H,14,16);3-6H,1-2H3,(H,13,14);1H/t17-;10-;;/m11../s1
• InChIKey: VFUMAOSYANHGDL-MLFZBJMLSA-N
• XLogP: 6.90
• TPSA: 265.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.55
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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)-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)Oc1ccnc2cc(C(=O)O)sc12.COC(=O)[C@@H](CN)NC(=O)OCc1ccccc1.COC(=O)[C@@H](CNC(=O)c1cc2nccc(OC(C)C)c2s1)NC(=O)OCc1ccccc1.Cl.

What is the InChIKey of 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?

The InChIKey is VFUMAOSYANHGDL-MLFZBJMLSA-N. The full InChI is InChI=1S/C23H25N3O6S.C12H16N2O4.C11H11NO3S.ClH/c1-14(2)32-18-9-10-24-16-11-19(33-20(16)18)21(27)25-12-17(22(28)30-3)26-23(29)31-13-15-7-5-4-6-8-15;1-17-11(15)10(7-13)14-12(16)18-8-9-5-3-2-4-6-9;1-6(2)15-8-3-4-12-7-5-9(11(13)14)16-10(7)8;/h4-11,14,17H,12-13H2,1-3H3,(H,25,27)(H,26,29);2-6,10H,7-8,13H2,1H3,(H,14,16);3-6H,1-2H3,(H,13,14);1H/t17-;10-;;/m11../s1.

What are the key properties of 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?

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 has a molecular weight of 997.55 g/mol, XLogP of 6.90, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158480729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).