2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid

C24H34N2O11 — CID 69144223

About 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid

2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid (PubChem CID 69144223) has the molecular formula C24H34N2O11 and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid
• PubChem CID: 69144223
• Molecular Formula: C24H34N2O11
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid
• SMILES: CCC[C@@H](Oc1ccc(C[C@H](NC(=O)OCC(C)(C)C)C(=O)OCC)cc1[N+](=O)[O-])C(C(=O)O)C(=O)O
• InChI: InChI=1S/C24H34N2O11/c1-6-8-18(19(20(27)28)21(29)30)37-17-10-9-14(12-16(17)26(33)34)11-15(22(31)35-7-2)25-23(32)36-13-24(3,4)5/h9-10,12,15,18-19H,6-8,11,13H2,1-5H3,(H,25,32)(H,27,28)(H,29,30)/t15-,18+/m0/s1
• InChIKey: BSYDNRUJCFIUMY-MAUKXSAKSA-N
• XLogP: 3.17
• TPSA: 191.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid?

The IUPAC name of 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid (CID 69144223) is 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid.

What is the SMILES notation for 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid?

The canonical SMILES for 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid is CCC[C@@H](Oc1ccc(C[C@H](NC(=O)OCC(C)(C)C)C(=O)OCC)cc1[N+](=O)[O-])C(C(=O)O)C(=O)O.

What is the InChIKey of 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid?

The InChIKey is BSYDNRUJCFIUMY-MAUKXSAKSA-N. The full InChI is InChI=1S/C24H34N2O11/c1-6-8-18(19(20(27)28)21(29)30)37-17-10-9-14(12-16(17)26(33)34)11-15(22(31)35-7-2)25-23(32)36-13-24(3,4)5/h9-10,12,15,18-19H,6-8,11,13H2,1-5H3,(H,25,32)(H,27,28)(H,29,30)/t15-,18+/m0/s1.

What are the key properties of 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid?

2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid has a molecular weight of 526.54 g/mol, XLogP of 3.17, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-1-[4-[(2S)-2-(2,2-dimethylpropoxycarbonylamino)-3-ethoxy-3-oxopropyl]-2-nitrophenoxy]butyl]propanedioic acid is sourced from PubChem (CID 69144223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).