(2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid

C30H34N8O5 — CID 69049182

About (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid

(2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid (PubChem CID 69049182) has the molecular formula C30H34N8O5 and a molecular weight of 586.65 g/mol. Its IUPAC name is (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
• PubChem CID: 69049182
• Molecular Formula: C30H34N8O5
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.27
• IUPAC Name: (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)c1cccc(C[C@H](NNc2ccccc2-c2cnc3nc(N)nc(N4CCOCC4)c3n2)C(=O)O)c1
• InChI: InChI=1S/C30H34N8O5/c1-30(2,3)43-28(41)19-8-6-7-18(15-19)16-22(27(39)40)37-36-21-10-5-4-9-20(21)23-17-32-25-24(33-23)26(35-29(31)34-25)38-11-13-42-14-12-38/h4-10,15,17,22,36-37H,11-14,16H2,1-3H3,(H,39,40)(H2,31,32,34,35)/t22-/m0/s1
• InChIKey: MHDCHPVZTMWHAA-QFIPXVFZSA-N
• XLogP: 3.07
• TPSA: 177.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid (CID 69049182) is (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid is CC(C)(C)OC(=O)c1cccc(C[C@H](NNc2ccccc2-c2cnc3nc(N)nc(N4CCOCC4)c3n2)C(=O)O)c1.

What is the InChIKey of (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid?

The InChIKey is MHDCHPVZTMWHAA-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H34N8O5/c1-30(2,3)43-28(41)19-8-6-7-18(15-19)16-22(27(39)40)37-36-21-10-5-4-9-20(21)23-17-32-25-24(33-23)26(35-29(31)34-25)38-11-13-42-14-12-38/h4-10,15,17,22,36-37H,11-14,16H2,1-3H3,(H,39,40)(H2,31,32,34,35)/t22-/m0/s1.

What are the key properties of (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid?

(2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid has a molecular weight of 586.65 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[2-(2-amino-4-morpholin-4-ylpteridin-6-yl)phenyl]hydrazinyl]-3-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propanoic acid is sourced from PubChem (CID 69049182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).