methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate

C20H30N2O8S — CID 10837578

About methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate (PubChem CID 10837578) has the molecular formula C20H30N2O8S and a molecular weight of 458.53 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate
• PubChem CID: 10837578
• Molecular Formula: C20H30N2O8S
• Molecular Weight: 458.53 g/mol
• Exact Mass: 458.17
• IUPAC Name: methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate
• SMILES: CCOC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)OC
• InChI: InChI=1S/C20H30N2O8S/c1-7-29-17(23)14(2)22(19(25)30-20(3,4)5)31(26,27)21-16(18(24)28-6)13-15-11-9-8-10-12-15/h8-12,14,16,21H,7,13H2,1-6H3/t14-,16+/m1/s1
• InChIKey: DZTMSEHMJBJABA-ZBFHGGJFSA-N
• XLogP: 1.79
• TPSA: 128.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.53
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate (CID 10837578) is methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate is CCOC(=O)[C@@H](C)N(C(=O)OC(C)(C)C)S(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate?

The InChIKey is DZTMSEHMJBJABA-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H30N2O8S/c1-7-29-17(23)14(2)22(19(25)30-20(3,4)5)31(26,27)21-16(18(24)28-6)13-15-11-9-8-10-12-15/h8-12,14,16,21H,7,13H2,1-6H3/t14-,16+/m1/s1.

What are the key properties of methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate has a molecular weight of 458.53 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2R)-1-ethoxy-1-oxopropan-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]sulfamoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10837578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).