(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

C16H18N6O7S — CID 88527143

About (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid

(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (PubChem CID 88527143) has the molecular formula C16H18N6O7S and a molecular weight of 438.42 g/mol. Its IUPAC name is (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
• PubChem CID: 88527143
• Molecular Formula: C16H18N6O7S
• Molecular Weight: 438.42 g/mol
• Exact Mass: 438.10
• IUPAC Name: (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid
• SMILES: CO/N=C(\C(=O)N[C@H]1CN2CC(C(C)C(=O)O)=C(C(=O)O)N2C1=O)c1csc(N)n1
• InChI: InChI=1S/C16H18N6O7S/c1-6(14(25)26)7-3-21-4-8(13(24)22(21)11(7)15(27)28)18-12(23)10(20-29-2)9-5-30-16(17)19-9/h5-6,8H,3-4H2,1-2H3,(H2,17,19)(H,18,23)(H,25,26)(H,27,28)/b20-10-/t6?,8-/m0/s1
• InChIKey: GHPJEUNYIWGTPX-QIPRBNBQSA-N
• XLogP: -1.31
• TPSA: 187.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.42
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The IUPAC name of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid (CID 88527143) is (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid.

What is the SMILES notation for (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The canonical SMILES for (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is CO/N=C(\C(=O)N[C@H]1CN2CC(C(C)C(=O)O)=C(C(=O)O)N2C1=O)c1csc(N)n1.

What is the InChIKey of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

The InChIKey is GHPJEUNYIWGTPX-QIPRBNBQSA-N. The full InChI is InChI=1S/C16H18N6O7S/c1-6(14(25)26)7-3-21-4-8(13(24)22(21)11(7)15(27)28)18-12(23)10(20-29-2)9-5-30-16(17)19-9/h5-6,8H,3-4H2,1-2H3,(H2,17,19)(H,18,23)(H,25,26)(H,27,28)/b20-10-/t6?,8-/m0/s1.

What are the key properties of (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid?

(2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid has a molecular weight of 438.42 g/mol, XLogP of -1.31, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-6-(1-carboxyethyl)-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylic acid is sourced from PubChem (CID 88527143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).