4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid

C27H45N3O7Si — CID 175193073

About 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid

4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid (PubChem CID 175193073) has the molecular formula C27H45N3O7Si and a molecular weight of 551.76 g/mol. Its IUPAC name is 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid
• PubChem CID: 175193073
• Molecular Formula: C27H45N3O7Si
• Molecular Weight: 551.76 g/mol
• Exact Mass: 551.30
• IUPAC Name: 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](C(=O)OCc1ccccc1)C(CN1CCN(C(=O)O)CC1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H45N3O7Si/c1-26(2,3)36-24(32)28-22(23(31)35-19-20-12-10-9-11-13-20)21(37-38(7,8)27(4,5)6)18-29-14-16-30(17-15-29)25(33)34/h9-13,21-22H,14-19H2,1-8H3,(H,28,32)(H,33,34)/t21?,22-/m0/s1
• InChIKey: GTWQSASQHQYYTN-KEKNWZKVSA-N
• XLogP: 4.31
• TPSA: 117.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.76
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid (CID 175193073) is 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H](C(=O)OCc1ccccc1)C(CN1CCN(C(=O)O)CC1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid?

The InChIKey is GTWQSASQHQYYTN-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H45N3O7Si/c1-26(2,3)36-24(32)28-22(23(31)35-19-20-12-10-9-11-13-20)21(37-38(7,8)27(4,5)6)18-29-14-16-30(17-15-29)25(33)34/h9-13,21-22H,14-19H2,1-8H3,(H,28,32)(H,33,34)/t21?,22-/m0/s1.

What are the key properties of 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid?

4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid has a molecular weight of 551.76 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-2-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175193073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).