(2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid

C27H35N9O10S2 — CID 135384216

About (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid

(2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid (PubChem CID 135384216) has the molecular formula C27H35N9O10S2 and a molecular weight of 709.76 g/mol. Its IUPAC name is (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid
• PubChem CID: 135384216
• Molecular Formula: C27H35N9O10S2
• Molecular Weight: 709.76 g/mol
• Exact Mass: 709.19
• IUPAC Name: (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid
• SMILES: [H]/N=c1\n(CCCN)cc(-c2ccc(OC[C@](C)(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)n1C
• InChI: InChI=1S/C27H35N9O10S2/c1-26(2)20(22(38)36(26)46-48(41,42)43)32-21(37)19(17-13-47-24(29)31-17)33-45-27(3,23(39)40)14-44-16-8-6-15(7-9-16)18-12-35(11-5-10-28)25(30)34(18)4/h6-9,12-13,20,30H,5,10-11,14,28H2,1-4H3,(H2,29,31)(H,32,37)(H,39,40)(H,41,42,43)/b30-25-,33-19-/t20-,27+/m1/s1
• InChIKey: SPJCOUBVNQCKNW-LTLFXXEOSA-N
• XLogP: -0.16
• TPSA: 279.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.76
LogP ≤ 5	-0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid (CID 135384216) is (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid is [H]/N=c1\n(CCCN)cc(-c2ccc(OC[C@](C)(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)n1C.

What is the InChIKey of (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid?

The InChIKey is SPJCOUBVNQCKNW-LTLFXXEOSA-N. The full InChI is InChI=1S/C27H35N9O10S2/c1-26(2)20(22(38)36(26)46-48(41,42)43)32-21(37)19(17-13-47-24(29)31-17)33-45-27(3,23(39)40)14-44-16-8-6-15(7-9-16)18-12-35(11-5-10-28)25(30)34(18)4/h6-9,12-13,20,30H,5,10-11,14,28H2,1-4H3,(H2,29,31)(H,32,37)(H,39,40)(H,41,42,43)/b30-25-,33-19-/t20-,27+/m1/s1.

What are the key properties of (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid?

(2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid has a molecular weight of 709.76 g/mol, XLogP of -0.16, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[1-(3-aminopropyl)-2-imino-3-methylimidazol-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]oxy-2-methylpropanoic acid is sourced from PubChem (CID 135384216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).