methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate

C25H41N3O7Si — CID 102281432

About methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate (PubChem CID 102281432) has the molecular formula C25H41N3O7Si and a molecular weight of 523.70 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate
• PubChem CID: 102281432
• Molecular Formula: C25H41N3O7Si
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.27
• IUPAC Name: methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(N)=O
• InChI: InChI=1S/C25H41N3O7Si/c1-24(2,3)34-23(32)28-18(19(20(26)29)35-36(8,9)25(4,5)6)21(30)27-17(22(31)33-7)15-16-13-11-10-12-14-16/h10-14,17-19H,15H2,1-9H3,(H2,26,29)(H,27,30)(H,28,32)/t17-,18-,19?/m0/s1
• InChIKey: OJQWJNJITAVZPI-ADUPEVMXSA-N
• XLogP: 2.66
• TPSA: 146.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
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 methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate (CID 102281432) is methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(N)=O.

What is the InChIKey of methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The InChIKey is OJQWJNJITAVZPI-ADUPEVMXSA-N. The full InChI is InChI=1S/C25H41N3O7Si/c1-24(2,3)34-23(32)28-18(19(20(26)29)35-36(8,9)25(4,5)6)21(30)27-17(22(31)33-7)15-16-13-11-10-12-14-16/h10-14,17-19H,15H2,1-9H3,(H2,26,29)(H,27,30)(H,28,32)/t17-,18-,19?/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate has a molecular weight of 523.70 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 102281432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).