(2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

C21H31N8O9S2+ — CID 166750582

About (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 166750582) has the molecular formula C21H31N8O9S2+ and a molecular weight of 603.66 g/mol. Its IUPAC name is (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 166750582
• Molecular Formula: C21H31N8O9S2+
• Molecular Weight: 603.66 g/mol
• Exact Mass: 603.16
• IUPAC Name: (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: COS(=O)ON1C(=O)C(NC(=O)C(=NO[C@@H](COc2cn(CCCN)[n+](C)c2)C(=O)O)c2csc(N)n2)C1(C)C
• InChI: InChI=1S/C21H30N8O9S2/c1-21(2)16(18(31)29(21)38-40(34)35-4)25-17(30)15(13-11-39-20(23)24-13)26-37-14(19(32)33)10-36-12-8-27(3)28(9-12)7-5-6-22/h8-9,11,14,16H,5-7,10,22H2,1-4H3,(H3-,23,24,25,30,32,33)/p+1/t14-,16?,40?/m0/s1
• InChIKey: RXAVXFMLPXSQQW-BIYJOUPYSA-O
• XLogP: -1.78
• TPSA: 226.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.66
LogP ≤ 5	-1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 166750582) is (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is COS(=O)ON1C(=O)C(NC(=O)C(=NO[C@@H](COc2cn(CCCN)[n+](C)c2)C(=O)O)c2csc(N)n2)C1(C)C.

What is the InChIKey of (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is RXAVXFMLPXSQQW-BIYJOUPYSA-O. The full InChI is InChI=1S/C21H30N8O9S2/c1-21(2)16(18(31)29(21)38-40(34)35-4)25-17(30)15(13-11-39-20(23)24-13)26-37-14(19(32)33)10-36-12-8-27(3)28(9-12)7-5-6-22/h8-9,11,14,16H,5-7,10,22H2,1-4H3,(H3-,23,24,25,30,32,33)/p+1/t14-,16?,40?/m0/s1.

What are the key properties of (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 603.66 g/mol, XLogP of -1.78, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[1-(3-aminopropyl)-2-methylpyrazol-2-ium-4-yl]oxy-2-[[1-(2-amino-1,3-thiazol-4-yl)-2-[(1-methoxysulfinyloxy-2,2-dimethyl-4-oxoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 166750582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).