(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid

C22H27N3O7S — CID 59731512

About (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid (PubChem CID 59731512) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 59731512
• Molecular Formula: C22H27N3O7S
• Molecular Weight: 477.54 g/mol
• Exact Mass: 477.16
• IUPAC Name: (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid
• SMILES: Cc1sc(NC(=O)OCc2ccccc2)nc1/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H27N3O7S/c1-13-15(16(17(26)27)25-32-22(5,6)18(28)31-21(2,3)4)23-19(33-13)24-20(29)30-12-14-10-8-7-9-11-14/h7-11H,12H2,1-6H3,(H,26,27)(H,23,24,29)/b25-16-
• InChIKey: ZCWXOCDORGMOPZ-XYGWBWBKSA-N
• XLogP: 4.13
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.54
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid (CID 59731512) is (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid is Cc1sc(NC(=O)OCc2ccccc2)nc1/C(=N/OC(C)(C)C(=O)OC(C)(C)C)C(=O)O.

What is the InChIKey of (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?

The InChIKey is ZCWXOCDORGMOPZ-XYGWBWBKSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-13-15(16(17(26)27)25-32-22(5,6)18(28)31-21(2,3)4)23-19(33-13)24-20(29)30-12-14-10-8-7-9-11-14/h7-11H,12H2,1-6H3,(H,26,27)(H,23,24,29)/b25-16-.

What are the key properties of (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid?

(2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid has a molecular weight of 477.54 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[5-methyl-2-(phenylmethoxycarbonylamino)-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 59731512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).