methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

C22H22N4O6S2 — CID 88898077

About methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate

methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (PubChem CID 88898077) has the molecular formula C22H22N4O6S2 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• PubChem CID: 88898077
• Molecular Formula: C22H22N4O6S2
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.10
• IUPAC Name: methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
• SMILES: COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(NC(=O)Cc2cccc(O)c2)nc1C
• InChI: InChI=1S/C22H22N4O6S2/c1-12-18(34-22(24-12)26-17(28)10-13-5-3-6-14(27)9-13)20(30)25-15(21(31)32-2)11-23-19(29)16-7-4-8-33-16/h3-9,15,27H,10-11H2,1-2H3,(H,23,29)(H,25,30)(H,24,26,28)/t15-/m0/s1
• InChIKey: SJFFSQVRGHUFJR-HNNXBMFYSA-N
• XLogP: 2.10
• TPSA: 146.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The IUPAC name of methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate (CID 88898077) is methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The canonical SMILES for methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is COC(=O)[C@H](CNC(=O)c1cccs1)NC(=O)c1sc(NC(=O)Cc2cccc(O)c2)nc1C.

What is the InChIKey of methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

The InChIKey is SJFFSQVRGHUFJR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22N4O6S2/c1-12-18(34-22(24-12)26-17(28)10-13-5-3-6-14(27)9-13)20(30)25-15(21(31)32-2)11-23-19(29)16-7-4-8-33-16/h3-9,15,27H,10-11H2,1-2H3,(H,23,29)(H,25,30)(H,24,26,28)/t15-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate?

methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate has a molecular weight of 502.57 g/mol, XLogP of 2.10, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[[2-(3-hydroxyphenyl)acetyl]amino]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate is sourced from PubChem (CID 88898077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).