(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid

C31H44N2O9Si — CID 69387677

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid (PubChem CID 69387677) has the molecular formula C31H44N2O9Si and a molecular weight of 616.78 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid
• PubChem CID: 69387677
• Molecular Formula: C31H44N2O9Si
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.28
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCOc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCC[Si](C)(C)C)c1)C(=O)O
• InChI: InChI=1S/C31H44N2O9Si/c1-31(2,3)42-30(38)32-25(27(34)35)15-16-39-24-14-10-13-23(19-24)20-26(28(36)40-17-18-43(4,5)6)33-29(37)41-21-22-11-8-7-9-12-22/h7-14,19,25-26H,15-18,20-21H2,1-6H3,(H,32,38)(H,33,37)(H,34,35)/t25-,26-/m0/s1
• InChIKey: HDYSQFGBCGPLJW-UIOOFZCWSA-N
• XLogP: 5.15
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid (CID 69387677) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid is CC(C)(C)OC(=O)N[C@@H](CCOc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCC[Si](C)(C)C)c1)C(=O)O.

What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid?

The InChIKey is HDYSQFGBCGPLJW-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H44N2O9Si/c1-31(2,3)42-30(38)32-25(27(34)35)15-16-39-24-14-10-13-23(19-24)20-26(28(36)40-17-18-43(4,5)6)33-29(37)41-21-22-11-8-7-9-12-22/h7-14,19,25-26H,15-18,20-21H2,1-6H3,(H,32,38)(H,33,37)(H,34,35)/t25-,26-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid has a molecular weight of 616.78 g/mol, XLogP of 5.15, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]butanoic acid is sourced from PubChem (CID 69387677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).