2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid

C22H27N5O8S — CID 135387440

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid (PubChem CID 135387440) has the molecular formula C22H27N5O8S and a molecular weight of 521.55 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid
• PubChem CID: 135387440
• Molecular Formula: C22H27N5O8S
• Molecular Weight: 521.55 g/mol
• Exact Mass: 521.16
• IUPAC Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(C(=NOCC(=O)NCCNC(=O)OCc2ccccc2)C(=O)O)cs1
• InChI: InChI=1S/C22H27N5O8S/c1-22(2,3)35-21(32)26-19-25-15(13-36-19)17(18(29)30)27-34-12-16(28)23-9-10-24-20(31)33-11-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,23,28)(H,24,31)(H,29,30)(H,25,26,32)
• InChIKey: SJABGQYTOXLBQY-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 177.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.55
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid?

The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid (CID 135387440) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid.

What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid?

The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid is CC(C)(C)OC(=O)Nc1nc(C(=NOCC(=O)NCCNC(=O)OCc2ccccc2)C(=O)O)cs1.

What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid?

The InChIKey is SJABGQYTOXLBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O8S/c1-22(2,3)35-21(32)26-19-25-15(13-36-19)17(18(29)30)27-34-12-16(28)23-9-10-24-20(31)33-11-14-7-5-4-6-8-14/h4-8,13H,9-12H2,1-3H3,(H,23,28)(H,24,31)(H,29,30)(H,25,26,32).

What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid?

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid has a molecular weight of 521.55 g/mol, XLogP of 2.34, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-oxo-2-[2-(phenylmethoxycarbonylamino)ethylamino]ethoxy]iminoacetic acid is sourced from PubChem (CID 135387440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).