(2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid

C26H34N2O8 — CID 67389113

About (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid

(2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid (PubChem CID 67389113) has the molecular formula C26H34N2O8 and a molecular weight of 502.56 g/mol. Its IUPAC name is (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
• PubChem CID: 67389113
• Molecular Formula: C26H34N2O8
• Molecular Weight: 502.56 g/mol
• Exact Mass: 502.23
• IUPAC Name: (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
• SMILES: COC(=O)[C@H](Cc1ccccc1)N(N[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H34N2O8/c1-26(2,3)36-25(32)28(20(24(31)35-6)15-17-10-8-7-9-11-17)27-19(23(29)30)14-18-12-13-21(33-4)22(16-18)34-5/h7-13,16,19-20,27H,14-15H2,1-6H3,(H,29,30)/t19-,20-/m0/s1
• InChIKey: SLZFCYMHHRYLDA-PMACEKPBSA-N
• XLogP: 3.23
• TPSA: 123.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.56
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid?

The IUPAC name of (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid (CID 67389113) is (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid.

What is the SMILES notation for (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid?

The canonical SMILES for (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid is COC(=O)[C@H](Cc1ccccc1)N(N[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)O)C(=O)OC(C)(C)C.

What is the InChIKey of (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid?

The InChIKey is SLZFCYMHHRYLDA-PMACEKPBSA-N. The full InChI is InChI=1S/C26H34N2O8/c1-26(2,3)36-25(32)28(20(24(31)35-6)15-17-10-8-7-9-11-17)27-19(23(29)30)14-18-12-13-21(33-4)22(16-18)34-5/h7-13,16,19-20,27H,14-15H2,1-6H3,(H,29,30)/t19-,20-/m0/s1.

What are the key properties of (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid?

(2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid has a molecular weight of 502.56 g/mol, XLogP of 3.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,4-dimethoxyphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid is sourced from PubChem (CID 67389113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).