methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate

C27H38N2O6Si — CID 101144473

About methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate

methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 101144473) has the molecular formula C27H38N2O6Si and a molecular weight of 514.70 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate
• PubChem CID: 101144473
• Molecular Formula: C27H38N2O6Si
• Molecular Weight: 514.70 g/mol
• Exact Mass: 514.25
• IUPAC Name: methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate
• SMILES: COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1c(C)cccc1CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H38N2O6Si/c1-19-10-8-11-21(12-9-17-35-36(6,7)27(2,3)4)24(19)25(30)28-23(26(31)34-5)18-20-13-15-22(16-14-20)29(32)33/h8,10-11,13-16,23H,9,12,17-18H2,1-7H3,(H,28,30)/t23-/m0/s1
• InChIKey: IXGZUDRLEQXGCL-QHCPKHFHSA-N
• XLogP: 5.37
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.70
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate?

The IUPAC name of methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate (CID 101144473) is methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate?

The canonical SMILES for methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1c(C)cccc1CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate?

The InChIKey is IXGZUDRLEQXGCL-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H38N2O6Si/c1-19-10-8-11-21(12-9-17-35-36(6,7)27(2,3)4)24(19)25(30)28-23(26(31)34-5)18-20-13-15-22(16-14-20)29(32)33/h8,10-11,13-16,23H,9,12,17-18H2,1-7H3,(H,28,30)/t23-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate?

methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 514.70 g/mol, XLogP of 5.37, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-methylbenzoyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 101144473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).