(3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid

C18H23N5O9S2 — CID 141462813

About (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid

(3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid (PubChem CID 141462813) has the molecular formula C18H23N5O9S2 and a molecular weight of 517.54 g/mol. Its IUPAC name is (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid
• PubChem CID: 141462813
• Molecular Formula: C18H23N5O9S2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.09
• IUPAC Name: (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid
• SMILES: CC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CC2CCNC2=O)cs1
• InChI: InChI=1S/C18H23N5O9S2/c1-18(2,3)32-17(28)22-16-20-9(7-33-16)12(24)14(26)21-11-10(6-8-4-5-19-13(8)25)23(15(11)27)34(29,30)31/h7-8,10-11H,4-6H2,1-3H3,(H,19,25)(H,21,26)(H,20,22,28)(H,29,30,31)/t8?,10-,11+/m1/s1
• InChIKey: XPMXMSFCMUDUBO-JROPRLTOSA-N
• XLogP: -0.30
• TPSA: 201.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid?

The IUPAC name of (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid (CID 141462813) is (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid.

What is the SMILES notation for (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid?

The canonical SMILES for (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid is CC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CC2CCNC2=O)cs1.

What is the InChIKey of (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid?

The InChIKey is XPMXMSFCMUDUBO-JROPRLTOSA-N. The full InChI is InChI=1S/C18H23N5O9S2/c1-18(2,3)32-17(28)22-16-20-9(7-33-16)12(24)14(26)21-11-10(6-8-4-5-19-13(8)25)23(15(11)27)34(29,30)31/h7-8,10-11H,4-6H2,1-3H3,(H,19,25)(H,21,26)(H,20,22,28)(H,29,30,31)/t8?,10-,11+/m1/s1.

What are the key properties of (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid?

(3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid has a molecular weight of 517.54 g/mol, XLogP of -0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid is sourced from PubChem (CID 141462813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).