(3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid

C22H30N8O10S2 — CID 118379537

About (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid

(3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid (PubChem CID 118379537) has the molecular formula C22H30N8O10S2 and a molecular weight of 630.66 g/mol. Its IUPAC name is (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid
• PubChem CID: 118379537
• Molecular Formula: C22H30N8O10S2
• Molecular Weight: 630.66 g/mol
• Exact Mass: 630.15
• IUPAC Name: (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C22H30N8O10S2/c1-21(2,3)39-14(31)8-38-28-15(12-9-41-19(25-12)27-20(34)40-22(4,5)6)17(32)26-16-13(7-29-11-23-10-24-29)30(18(16)33)42(35,36)37/h9-11,13,16H,7-8H2,1-6H3,(H,26,32)(H,25,27,34)(H,35,36,37)/b28-15-/t13-,16+/m1/s1
• InChIKey: TWUKNVIDXKRFGI-BUJVKTMKSA-N
• XLogP: 0.34
• TPSA: 233.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.66
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid?

The IUPAC name of (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid (CID 118379537) is (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid.

What is the SMILES notation for (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid?

The canonical SMILES for (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid is CC(C)(C)OC(=O)CO/N=C(\C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cncn1)c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid?

The InChIKey is TWUKNVIDXKRFGI-BUJVKTMKSA-N. The full InChI is InChI=1S/C22H30N8O10S2/c1-21(2,3)39-14(31)8-38-28-15(12-9-41-19(25-12)27-20(34)40-22(4,5)6)17(32)26-16-13(7-29-11-23-10-24-29)30(18(16)33)42(35,36)37/h9-11,13,16H,7-8H2,1-6H3,(H,26,32)(H,25,27,34)(H,35,36,37)/b28-15-/t13-,16+/m1/s1.

What are the key properties of (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid?

(3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid has a molecular weight of 630.66 g/mol, XLogP of 0.34, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-[[(2Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]iminoacetyl]amino]-2-oxo-4-(1,2,4-triazol-1-ylmethyl)azetidine-1-sulfonic acid is sourced from PubChem (CID 118379537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).