(2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid

C29H36N9O11S2+ — CID 146611368

About (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid

(2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid (PubChem CID 146611368) has the molecular formula C29H36N9O11S2+ and a molecular weight of 750.79 g/mol. Its IUPAC name is (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid
• PubChem CID: 146611368
• Molecular Formula: C29H36N9O11S2+
• Molecular Weight: 750.79 g/mol
• Exact Mass: 750.20
• IUPAC Name: (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic 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)ccc1NC(=O)[C@@H](N)CCN
• InChI: InChI=1S/C29H35N9O11S2/c1-29(2)23(26(41)38(29)49-51(44,45)46)35-25(40)22(19-14-50-28(32)33-19)36-48-20(27(42)43)13-47-17-7-4-15(5-8-17)16-6-9-21(37(3)12-16)34-24(39)18(31)10-11-30/h4-9,12,14,18,20,23H,10-11,13,30-31H2,1-3H3,(H5,32,33,35,40,42,43,44,45,46)/p+1/b36-22-/t18-,20-,23+/m0/s1
• InChIKey: KHAWXFCSPJLBJN-MGGLABSMSA-O
• XLogP: -1.08
• TPSA: 305.06 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.79
LogP ≤ 5	-1.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid?

The IUPAC name of (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid (CID 146611368) is (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid.

What is the SMILES notation for (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid?

The canonical SMILES for (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic 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)ccc1NC(=O)[C@@H](N)CCN.

What is the InChIKey of (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid?

The InChIKey is KHAWXFCSPJLBJN-MGGLABSMSA-O. The full InChI is InChI=1S/C29H35N9O11S2/c1-29(2)23(26(41)38(29)49-51(44,45)46)35-25(40)22(19-14-50-28(32)33-19)36-48-20(27(42)43)13-47-17-7-4-15(5-8-17)16-6-9-21(37(3)12-16)34-24(39)18(31)10-11-30/h4-9,12,14,18,20,23H,10-11,13,30-31H2,1-3H3,(H5,32,33,35,40,42,43,44,45,46)/p+1/b36-22-/t18-,20-,23+/m0/s1.

What are the key properties of (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid?

(2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid has a molecular weight of 750.79 g/mol, XLogP of -1.08, 16 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-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]oxy-3-[4-[6-[[(2S)-2,4-diaminobutanoyl]amino]-1-methylpyridin-1-ium-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 146611368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).