(2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

C25H31N8O10S2+ — CID 129281674

About (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid

(2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (PubChem CID 129281674) has the molecular formula C25H31N8O10S2+ and a molecular weight of 667.70 g/mol. Its IUPAC name is (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• PubChem CID: 129281674
• Molecular Formula: C25H31N8O10S2+
• Molecular Weight: 667.70 g/mol
• Exact Mass: 667.16
• IUPAC Name: (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid
• SMILES: C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCN
• InChI: InChI=1S/C25H30N8O10S2/c1-25(2)20(22(35)33(25)43-45(38,39)40)29-21(34)19(17-13-44-24(27)28-17)30-42-18(23(36)37)12-41-16-6-4-14(5-7-16)15-10-31(3)32(11-15)9-8-26/h4-7,10-11,13,18,20H,8-9,12,26H2,1-3H3,(H4-,27,28,29,34,36,37,38,39,40)/p+1/b30-19-/t18-,20+/m0/s1
• InChIKey: RHZGWQHWRRKXSX-HSGFMCRSSA-O
• XLogP: -0.93
• TPSA: 254.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.70
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	5
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The IUPAC name of (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid (CID 129281674) is (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is C[n+]1cc(-c2ccc(OC[C@H](O/N=C(\C(=O)N[C@@H]3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)C(=O)O)cc2)cn1CCN.

What is the InChIKey of (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

The InChIKey is RHZGWQHWRRKXSX-HSGFMCRSSA-O. The full InChI is InChI=1S/C25H30N8O10S2/c1-25(2)20(22(35)33(25)43-45(38,39)40)29-21(34)19(17-13-44-24(27)28-17)30-42-18(23(36)37)12-41-16-6-4-14(5-7-16)15-10-31(3)32(11-15)9-8-26/h4-7,10-11,13,18,20H,8-9,12,26H2,1-3H3,(H4-,27,28,29,34,36,37,38,39,40)/p+1/b30-19-/t18-,20+/m0/s1.

What are the key properties of (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid?

(2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid has a molecular weight of 667.70 g/mol, XLogP of -0.93, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-(2-aminoethyl)-2-methylpyrazol-2-ium-4-yl]phenoxy]-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-2-oxoethylidene]amino]oxypropanoic acid is sourced from PubChem (CID 129281674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).