2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid

C15H21N3O6 — CID 67945751

IUPAC2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
SMILESC=CC(C(=O)O)C1=C(O)CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C15H21N3O6/c1-5-8(13(21)22)11-10(19)7-17-6-9(12(20)18(11)17)16-14(23)24-15(2,3)4/h5,8-9,19H,1,6-7H2,2-4H3,(H,16,23)(H,21,22)/t8?,9-/m0/s1
InChIKeyGXYOQMQBHSQBFX-GKAPJAKFSA-N
MW339.35 g/mol
LogP0.61
Rot. Bonds4

About 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid

2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid (PubChem CID 67945751) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid.

Molecular Properties

Compound Name2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
PubChem CID67945751
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
SMILESC=CC(C(=O)O)C1=C(O)CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C15H21N3O6/c1-5-8(13(21)22)11-10(19)7-17-6-9(12(20)18(11)17)16-14(23)24-15(2,3)4/h5,8-9,19H,1,6-7H2,2-4H3,(H,16,23)(H,21,22)/t8?,9-/m0/s1
InChIKeyGXYOQMQBHSQBFX-GKAPJAKFSA-N
XLogP0.61
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
CID 67945795
2-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(sulfomethyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
CID 88615619
tert-butyl (2S)-6-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
CID 157497193
tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
CID 11117423
4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid
CID 54310461
2-[(2S)-5-(1-carboxyprop-2-enyl)-2-[[(2Z)-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-6-yl]but-3-enoic acid
CID 88527135
tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-6-(2-phenylethylcarbamoyl)-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
CID 162131298
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
prop-2-enyl 3-acetyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,6,7,8-tetrahydropyrazolo[1,2-a]pyridazine-2-carboxylate
CID 134925528
2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid
CID 18601852
tert-butyl (2S)-6-[2-(5,6-dihydroxy-1,3-dioxoisoindol-2-yl)ethylcarbamoyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-5-carboxylate
CID 162463872
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid?
The IUPAC name of 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid (CID 67945751) is 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid.
What is the SMILES notation for 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid?
The canonical SMILES for 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid is C=CC(C(=O)O)C1=C(O)CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N12.
What is the InChIKey of 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid?
The InChIKey is GXYOQMQBHSQBFX-GKAPJAKFSA-N. The full InChI is InChI=1S/C15H21N3O6/c1-5-8(13(21)22)11-10(19)7-17-6-9(12(20)18(11)17)16-14(23)24-15(2,3)4/h5,8-9,19H,1,6-7H2,2-4H3,(H,16,23)(H,21,22)/t8?,9-/m0/s1.
What are the key properties of 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid?
2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid has a molecular weight of 339.35 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid is sourced from PubChem (CID 67945751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).