(2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

C28H29N3O7S — CID 139562104

About (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

(2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 139562104) has the molecular formula C28H29N3O7S and a molecular weight of 551.62 g/mol. Its IUPAC name is (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 139562104
• Molecular Formula: C28H29N3O7S
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.17
• IUPAC Name: (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)OC(c3ccccc3)c3ccccc3)CCC2)C(=O)O)cs1
• InChI: InChI=1S/C28H29N3O7S/c1-27(2,3)37-26(35)30-25-29-20(17-39-25)21(23(32)33)31-38-28(15-10-16-28)24(34)36-22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,22H,10,15-16H2,1-3H3,(H,32,33)(H,29,30,35)/b31-21-
• InChIKey: KZKVDKFUBHBAHN-YQYKVWLJSA-N
• XLogP: 5.55
• TPSA: 136.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	5.55
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-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (CID 139562104) is (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N/OC2(C(=O)OC(c3ccccc3)c3ccccc3)CCC2)C(=O)O)cs1.

What is the InChIKey of (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The InChIKey is KZKVDKFUBHBAHN-YQYKVWLJSA-N. The full InChI is InChI=1S/C28H29N3O7S/c1-27(2,3)37-26(35)30-25-29-20(17-39-25)21(23(32)33)31-38-28(15-10-16-28)24(34)36-22(18-11-6-4-7-12-18)19-13-8-5-9-14-19/h4-9,11-14,17,22H,10,15-16H2,1-3H3,(H,32,33)(H,29,30,35)/b31-21-.

What are the key properties of (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

(2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 551.62 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-(1-benzhydryloxycarbonylcyclobutyl)oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 139562104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).