(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

C16H23N9O9S2 — CID 57265066

About (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid

(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (PubChem CID 57265066) has the molecular formula C16H23N9O9S2 and a molecular weight of 549.55 g/mol. Its IUPAC name is (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• PubChem CID: 57265066
• Molecular Formula: C16H23N9O9S2
• Molecular Weight: 549.55 g/mol
• Exact Mass: 549.11
• IUPAC Name: (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid
• SMILES: C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)NNC(=O)CNC(N)=O)c2csc(N)n2)C(=O)N1S(=O)(=O)O
• InChI: InChI=1S/C16H23N9O9S2/c1-6-9(12(28)25(6)36(31,32)33)21-11(27)10(7-5-35-15(18)20-7)24-34-16(2,3)13(29)23-22-8(26)4-19-14(17)30/h5-6,9H,4H2,1-3H3,(H2,18,20)(H,21,27)(H,22,26)(H,23,29)(H3,17,19,30)(H,31,32,33)/t6-,9-/m0/s1
• InChIKey: ZYCLMKOIZCFIAA-RCOVLWMOSA-N
• XLogP: -3.44
• TPSA: 277.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.55
LogP ≤ 5	-3.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The IUPAC name of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (CID 57265066) is (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid.

What is the SMILES notation for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The canonical SMILES for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)NNC(=O)CNC(N)=O)c2csc(N)n2)C(=O)N1S(=O)(=O)O.

What is the InChIKey of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

The InChIKey is ZYCLMKOIZCFIAA-RCOVLWMOSA-N. The full InChI is InChI=1S/C16H23N9O9S2/c1-6-9(12(28)25(6)36(31,32)33)21-11(27)10(7-5-35-15(18)20-7)24-34-16(2,3)13(29)23-22-8(26)4-19-14(17)30/h5-6,9H,4H2,1-3H3,(H2,18,20)(H,21,27)(H,22,26)(H,23,29)(H3,17,19,30)(H,31,32,33)/t6-,9-/m0/s1.

What are the key properties of (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid?

(2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid has a molecular weight of 549.55 g/mol, XLogP of -3.44, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[2-(2-amino-1,3-thiazol-4-yl)-2-[1-[2-[2-(carbamoylamino)acetyl]hydrazinyl]-2-methyl-1-oxopropan-2-yl]oxyiminoacetyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 57265066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).