methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate

C26H40N2O7Si — CID 135014336

About methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate

methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate (PubChem CID 135014336) has the molecular formula C26H40N2O7Si and a molecular weight of 520.70 g/mol. Its IUPAC name is methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate
• PubChem CID: 135014336
• Molecular Formula: C26H40N2O7Si
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.26
• IUPAC Name: methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate
• SMILES: COC(=O)C(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
• InChI: InChI=1S/C26H40N2O7Si/c1-17(2)21(27-25(32)34-16-18-12-10-9-11-13-18)23(30)28-15-19(35-36(7,8)26(3,4)5)14-20(28)22(29)24(31)33-6/h9-13,17,19-21H,14-16H2,1-8H3,(H,27,32)/t19-,20+,21+/m1/s1
• InChIKey: RRUVWFWNSUSMGC-HKBOAZHASA-N
• XLogP: 3.67
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.70
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate (CID 135014336) is methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate?

The canonical SMILES for methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate is COC(=O)C(=O)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C.

What is the InChIKey of methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate?

The InChIKey is RRUVWFWNSUSMGC-HKBOAZHASA-N. The full InChI is InChI=1S/C26H40N2O7Si/c1-17(2)21(27-25(32)34-16-18-12-10-9-11-13-18)23(30)28-15-19(35-36(7,8)26(3,4)5)14-20(28)22(29)24(31)33-6/h9-13,17,19-21H,14-16H2,1-8H3,(H,27,32)/t19-,20+,21+/m1/s1.

What are the key properties of methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate?

methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate has a molecular weight of 520.70 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-2-oxoacetate is sourced from PubChem (CID 135014336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).