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

C28H38N2O6 — CID 67388326

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

(2S)-3-(4-butylphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid (PubChem CID 67388326) has the molecular formula C28H38N2O6 and a molecular weight of 498.62 g/mol. Its IUPAC name is (2S)-3-(4-butylphenyl)-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-(4-butylphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
• PubChem CID: 67388326
• Molecular Formula: C28H38N2O6
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.27
• IUPAC Name: (2S)-3-(4-butylphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid
• SMILES: CCCCc1ccc(C[C@H](NN(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C(=O)OC)C(=O)O)cc1
• InChI: InChI=1S/C28H38N2O6/c1-6-7-11-20-14-16-22(17-15-20)18-23(25(31)32)29-30(27(34)36-28(2,3)4)24(26(33)35-5)19-21-12-9-8-10-13-21/h8-10,12-17,23-24,29H,6-7,11,18-19H2,1-5H3,(H,31,32)/t23-,24-/m0/s1
• InChIKey: LHSSRFCUNQXQQN-ZEQRLZLVSA-N
• XLogP: 4.55
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(4-butylphenyl)-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-(4-butylphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid (CID 67388326) is (2S)-3-(4-butylphenyl)-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-(4-butylphenyl)-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-(4-butylphenyl)-2-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]propanoic acid is CCCCc1ccc(C[C@H](NN(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C(=O)OC)C(=O)O)cc1.

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

The InChIKey is LHSSRFCUNQXQQN-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H38N2O6/c1-6-7-11-20-14-16-22(17-15-20)18-23(25(31)32)29-30(27(34)36-28(2,3)4)24(26(33)35-5)19-21-12-9-8-10-13-21/h8-10,12-17,23-24,29H,6-7,11,18-19H2,1-5H3,(H,31,32)/t23-,24-/m0/s1.

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

(2S)-3-(4-butylphenyl)-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 498.62 g/mol, XLogP of 4.55, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(4-butylphenyl)-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 67388326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).