5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid

C32H38N2O9S — CID 135210455

About 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid

5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid (PubChem CID 135210455) has the molecular formula C32H38N2O9S and a molecular weight of 626.73 g/mol. Its IUPAC name is 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid.

Molecular Properties

• Compound Name: 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid
• PubChem CID: 135210455
• Molecular Formula: C32H38N2O9S
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.23
• IUPAC Name: 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1S(=O)O
• InChI: InChI=1S/C32H38N2O9S/c1-32(2,3)43-31(38)34(4)26(18-21-11-14-24(35)15-12-21)29(36)33-25(30(37)42-20-22-9-7-6-8-10-22)17-23-13-16-27(41-5)28(19-23)44(39)40/h6-16,19,25-26,35H,17-18,20H2,1-5H3,(H,33,36)(H,39,40)/t25-,26-/m0/s1
• InChIKey: SDZBHLARPAAKEN-UIOOFZCWSA-N
• XLogP: 4.23
• TPSA: 151.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid?

The IUPAC name of 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid (CID 135210455) is 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid.

What is the SMILES notation for 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid?

The canonical SMILES for 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid is COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)OC(C)(C)C)C(=O)OCc2ccccc2)cc1S(=O)O.

What is the InChIKey of 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid?

The InChIKey is SDZBHLARPAAKEN-UIOOFZCWSA-N. The full InChI is InChI=1S/C32H38N2O9S/c1-32(2,3)43-31(38)34(4)26(18-21-11-14-24(35)15-12-21)29(36)33-25(30(37)42-20-22-9-7-6-8-10-22)17-23-13-16-27(41-5)28(19-23)44(39)40/h6-16,19,25-26,35H,17-18,20H2,1-5H3,(H,33,36)(H,39,40)/t25-,26-/m0/s1.

What are the key properties of 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid?

5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid has a molecular weight of 626.73 g/mol, XLogP of 4.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-oxo-3-phenylmethoxypropyl]-2-methoxybenzenesulfinic acid is sourced from PubChem (CID 135210455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).