[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate

C28H31N3O7 — CID 87232487

About [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate

[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate (PubChem CID 87232487) has the molecular formula C28H31N3O7 and a molecular weight of 521.57 g/mol. Its IUPAC name is [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate.

Molecular Properties

• Compound Name: [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate
• PubChem CID: 87232487
• Molecular Formula: C28H31N3O7
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.22
• IUPAC Name: [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)OCc1ccc(C(=O)NO)cc1
• InChI: InChI=1S/C28H31N3O7/c1-28(2,3)38-27(34)30-24(26(33)37-18-20-9-11-21(12-10-20)25(32)31-35)15-22-13-14-23(16-29-22)36-17-19-7-5-4-6-8-19/h4-14,16,24,35H,15,17-18H2,1-3H3,(H,30,34)(H,31,32)/t24-/m1/s1
• InChIKey: UOVMWQNVMSOZQF-XMMPIXPASA-N
• XLogP: 3.96
• TPSA: 136.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate?

The IUPAC name of [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate (CID 87232487) is [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate.

What is the SMILES notation for [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate?

The canonical SMILES for [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate is CC(C)(C)OC(=O)N[C@H](Cc1ccc(OCc2ccccc2)cn1)C(=O)OCc1ccc(C(=O)NO)cc1.

What is the InChIKey of [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate?

The InChIKey is UOVMWQNVMSOZQF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31N3O7/c1-28(2,3)38-27(34)30-24(26(33)37-18-20-9-11-21(12-10-20)25(32)31-35)15-22-13-14-23(16-29-22)36-17-19-7-5-4-6-8-19/h4-14,16,24,35H,15,17-18H2,1-3H3,(H,30,34)(H,31,32)/t24-/m1/s1.

What are the key properties of [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate?

[4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate has a molecular weight of 521.57 g/mol, XLogP of 3.96, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(hydroxycarbamoyl)phenyl]methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-phenylmethoxy-2-pyridinyl)propanoate is sourced from PubChem (CID 87232487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).