(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid

C32H46N2O9Si — CID 69385572

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid (PubChem CID 69385572) has the molecular formula C32H46N2O9Si and a molecular weight of 630.81 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid
• PubChem CID: 69385572
• Molecular Formula: C32H46N2O9Si
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.30
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCOc1cccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)OCC[Si](C)(C)C)c1)C(=O)O
• InChI: InChI=1S/C32H46N2O9Si/c1-32(2,3)43-31(39)33-26(28(35)36)16-11-17-40-25-15-10-14-24(20-25)21-27(29(37)41-18-19-44(4,5)6)34-30(38)42-22-23-12-8-7-9-13-23/h7-10,12-15,20,26-27H,11,16-19,21-22H2,1-6H3,(H,33,39)(H,34,38)(H,35,36)/t26-,27-/m0/s1
• InChIKey: HNUSENHAOSTFJC-SVBPBHIXSA-N
• XLogP: 5.54
• TPSA: 149.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	5.54
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': 'Aliphatic_long_chain', '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]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid?

The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid (CID 69385572) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid.

What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid?

The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCOc1cccc(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]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid?

The InChIKey is HNUSENHAOSTFJC-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H46N2O9Si/c1-32(2,3)43-31(39)33-26(28(35)36)16-11-17-40-25-15-10-14-24(20-25)21-27(29(37)41-18-19-44(4,5)6)34-30(38)42-22-23-12-8-7-9-13-23/h7-10,12-15,20,26-27H,11,16-19,21-22H2,1-6H3,(H,33,39)(H,34,38)(H,35,36)/t26-,27-/m0/s1.

What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid?

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid has a molecular weight of 630.81 g/mol, XLogP of 5.54, 16 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]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoic acid is sourced from PubChem (CID 69385572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).