2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid

C18H22N4O8S — CID 172962307

About 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid (PubChem CID 172962307) has the molecular formula C18H22N4O8S and a molecular weight of 454.46 g/mol. Its IUPAC name is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid
• PubChem CID: 172962307
• Molecular Formula: C18H22N4O8S
• Molecular Weight: 454.46 g/mol
• Exact Mass: 454.12
• IUPAC Name: 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid
• SMILES: CC(=O)CON1C(=O)[C@@H](CC(=O)/C(=N\OC2(C(=O)O)CCO2)c2csc(N)n2)C1(C)C
• InChI: InChI=1S/C18H22N4O8S/c1-9(23)7-29-22-14(25)10(17(22,2)3)6-12(24)13(11-8-31-16(19)20-11)21-30-18(15(26)27)4-5-28-18/h8,10H,4-7H2,1-3H3,(H2,19,20)(H,26,27)/b21-13-/t10-,18?/m1/s1
• InChIKey: UYBVAWZOOZWCJD-PWZHYZFGSA-N
• XLogP: 0.36
• TPSA: 170.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.46
LogP ≤ 5	0.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', '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-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid?

The IUPAC name of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid (CID 172962307) is 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid.

What is the SMILES notation for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid?

The canonical SMILES for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid is CC(=O)CON1C(=O)[C@@H](CC(=O)/C(=N\OC2(C(=O)O)CCO2)c2csc(N)n2)C1(C)C.

What is the InChIKey of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid?

The InChIKey is UYBVAWZOOZWCJD-PWZHYZFGSA-N. The full InChI is InChI=1S/C18H22N4O8S/c1-9(23)7-29-22-14(25)10(17(22,2)3)6-12(24)13(11-8-31-16(19)20-11)21-30-18(15(26)27)4-5-28-18/h8,10H,4-7H2,1-3H3,(H2,19,20)(H,26,27)/b21-13-/t10-,18?/m1/s1.

What are the key properties of 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid?

2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid has a molecular weight of 454.46 g/mol, XLogP of 0.36, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-(2-oxopropoxy)azetidin-3-yl]-2-oxopropylidene]amino]oxyoxetane-2-carboxylic acid is sourced from PubChem (CID 172962307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).