(Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid

C30H38N2O8Si — CID 70270297

About (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid

(Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid (PubChem CID 70270297) has the molecular formula C30H38N2O8Si and a molecular weight of 582.73 g/mol. Its IUPAC name is (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
• PubChem CID: 70270297
• Molecular Formula: C30H38N2O8Si
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.24
• IUPAC Name: (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid
• SMILES: CC(C)(C)OC(=O)N/C(=C\c1cccc(/C=C(\NC(=O)OCc2ccccc2)C(=O)O)c1)C(=O)OCC[Si](C)(C)C
• InChI: InChI=1S/C30H38N2O8Si/c1-30(2,3)40-29(37)32-25(27(35)38-15-16-41(4,5)6)19-23-14-10-13-22(17-23)18-24(26(33)34)31-28(36)39-20-21-11-8-7-9-12-21/h7-14,17-19H,15-16,20H2,1-6H3,(H,31,36)(H,32,37)(H,33,34)/b24-18-,25-19-
• InChIKey: AONAANRTKWMHBH-GJEUYDLNSA-N
• XLogP: 5.79
• TPSA: 140.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?

The IUPAC name of (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid (CID 70270297) is (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid.

What is the SMILES notation for (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?

The canonical SMILES for (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid is CC(C)(C)OC(=O)N/C(=C\c1cccc(/C=C(\NC(=O)OCc2ccccc2)C(=O)O)c1)C(=O)OCC[Si](C)(C)C.

What is the InChIKey of (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?

The InChIKey is AONAANRTKWMHBH-GJEUYDLNSA-N. The full InChI is InChI=1S/C30H38N2O8Si/c1-30(2,3)40-29(37)32-25(27(35)38-15-16-41(4,5)6)19-23-14-10-13-22(17-23)18-24(26(33)34)31-28(36)39-20-21-11-8-7-9-12-21/h7-14,17-19H,15-16,20H2,1-6H3,(H,31,36)(H,32,37)(H,33,34)/b24-18-,25-19-.

What are the key properties of (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid?

(Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid has a molecular weight of 582.73 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[3-[(Z)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-(2-trimethylsilylethoxy)prop-1-enyl]phenyl]-2-(phenylmethoxycarbonylamino)prop-2-enoic acid is sourced from PubChem (CID 70270297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).