methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate

C25H33N3O7S2 — CID 57312933

About methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate

methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate (PubChem CID 57312933) has the molecular formula C25H33N3O7S2 and a molecular weight of 552.69 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate
• PubChem CID: 57312933
• Molecular Formula: C25H33N3O7S2
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.18
• IUPAC Name: methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate
• SMILES: [2H]c1nc(C[C@H](NC(=O)C(Cc2ccccc2)CS(=O)(=O)C(C)(C)C(=O)N2CCOCC2)C(=O)OC)cs1
• InChI: InChI=1S/C25H33N3O7S2/c1-25(2,24(31)28-9-11-35-12-10-28)37(32,33)16-19(13-18-7-5-4-6-8-18)22(29)27-21(23(30)34-3)14-20-15-36-17-26-20/h4-8,15,17,19,21H,9-14,16H2,1-3H3,(H,27,29)/t19?,21-/m0/s1/i17D
• InChIKey: JAQAWVAHROHUOZ-PTXKGDIMSA-N
• XLogP: 1.25
• TPSA: 131.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate (CID 57312933) is methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate is [2H]c1nc(C[C@H](NC(=O)C(Cc2ccccc2)CS(=O)(=O)C(C)(C)C(=O)N2CCOCC2)C(=O)OC)cs1.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate?

The InChIKey is JAQAWVAHROHUOZ-PTXKGDIMSA-N. The full InChI is InChI=1S/C25H33N3O7S2/c1-25(2,24(31)28-9-11-35-12-10-28)37(32,33)16-19(13-18-7-5-4-6-8-18)22(29)27-21(23(30)34-3)14-20-15-36-17-26-20/h4-8,15,17,19,21H,9-14,16H2,1-3H3,(H,27,29)/t19?,21-/m0/s1/i17D.

What are the key properties of methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate?

methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate has a molecular weight of 552.69 g/mol, XLogP of 1.25, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-benzyl-3-(2-methyl-1-morpholin-4-yl-1-oxopropan-2-yl)sulfonylpropanoyl]amino]-3-(2-deuterio-1,3-thiazol-4-yl)propanoate is sourced from PubChem (CID 57312933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).