(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid

C27H31N5O10S2 — CID 172941299

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid (PubChem CID 172941299) has the molecular formula C27H31N5O10S2 and a molecular weight of 649.70 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid
• PubChem CID: 172941299
• Molecular Formula: C27H31N5O10S2
• Molecular Weight: 649.70 g/mol
• Exact Mass: 649.15
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid
• SMILES: CCCCc1ccc2cc(OC[C@H](O/N=C(\C(=O)CC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2n1
• InChI: InChI=1S/C27H31N5O10S2/c1-4-5-6-16-8-7-15-11-17(9-10-19(15)29-16)40-13-22(25(35)36)41-31-23(20-14-43-26(28)30-20)21(33)12-18-24(34)32(27(18,2)3)42-44(37,38)39/h7-11,14,18,22H,4-6,12-13H2,1-3H3,(H2,28,30)(H,35,36)(H,37,38,39)/b31-23-/t18?,22-/m0/s1
• InChIKey: AOGHRFUGHNLCAZ-BKCSUDMUSA-N
• XLogP: 2.80
• TPSA: 220.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.70
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid (CID 172941299) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid is CCCCc1ccc2cc(OC[C@H](O/N=C(\C(=O)CC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)ccc2n1.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid?

The InChIKey is AOGHRFUGHNLCAZ-BKCSUDMUSA-N. The full InChI is InChI=1S/C27H31N5O10S2/c1-4-5-6-16-8-7-15-11-17(9-10-19(15)29-16)40-13-22(25(35)36)41-31-23(20-14-43-26(28)30-20)21(33)12-18-24(34)32(27(18,2)3)42-44(37,38)39/h7-11,14,18,22H,4-6,12-13H2,1-3H3,(H2,28,30)(H,35,36)(H,37,38,39)/b31-23-/t18?,22-/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid has a molecular weight of 649.70 g/mol, XLogP of 2.80, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)-2-oxopropylidene]amino]oxy-3-(2-butylquinolin-6-yl)oxypropanoic acid is sourced from PubChem (CID 172941299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).