(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid

C22H23N9O9S2 — CID 172948795

About (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid (PubChem CID 172948795) has the molecular formula C22H23N9O9S2 and a molecular weight of 621.61 g/mol. Its IUPAC name is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid
• PubChem CID: 172948795
• Molecular Formula: C22H23N9O9S2
• Molecular Weight: 621.61 g/mol
• Exact Mass: 621.11
• IUPAC Name: (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid
• SMILES: [H]/N=C(\N)c1ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)c2csc(N)n2)C(=O)O)cc1
• InChI: InChI=1S/C22H23N9O9S2/c23-19(24)11-1-3-12(4-2-11)39-7-17(21(34)35)40-29-18(14-8-41-22(25)28-14)16(32)5-13-15(6-30-10-26-9-27-30)31(20(13)33)42(36,37)38/h1-4,8-10,13,15,17H,5-7H2,(H3,23,24)(H2,25,28)(H,34,35)(H,36,37,38)/b29-18-/t13-,15+,17-/m0/s1
• InChIKey: SVISNJMGYUHVER-XJXZSISVSA-N
• XLogP: -0.86
• TPSA: 279.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.61
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid?

The IUPAC name of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid (CID 172948795) is (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid.

What is the SMILES notation for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid?

The canonical SMILES for (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid is [H]/N=C(\N)c1ccc(OC[C@H](O/N=C(\C(=O)C[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2Cn2cncn2)c2csc(N)n2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid?

The InChIKey is SVISNJMGYUHVER-XJXZSISVSA-N. The full InChI is InChI=1S/C22H23N9O9S2/c23-19(24)11-1-3-12(4-2-11)39-7-17(21(34)35)40-29-18(14-8-41-22(25)28-14)16(32)5-13-15(6-30-10-26-9-27-30)31(20(13)33)42(36,37)38/h1-4,8-10,13,15,17H,5-7H2,(H3,23,24)(H2,25,28)(H,34,35)(H,36,37,38)/b29-18-/t13-,15+,17-/m0/s1.

What are the key properties of (2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid?

(2S)-2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid has a molecular weight of 621.61 g/mol, XLogP of -0.86, 14 rotatable bonds, 5 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-oxo-3-[(3S,4S)-2-oxo-1-sulfo-4-(1,2,4-triazol-1-ylmethyl)azetidin-3-yl]propylidene]amino]oxy-3-(4-carbamimidoylphenoxy)propanoic acid is sourced from PubChem (CID 172948795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).