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

C18H25N3O6 — CID 67945795

IUPAC2-[(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
SMILESC=CC(C(=O)O)C1=C(C(=O)CC)CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C18H25N3O6/c1-6-10(16(24)25)14-11(13(22)7-2)8-20-9-12(15(23)21(14)20)19-17(26)27-18(3,4)5/h6,10,12H,1,7-9H2,2-5H3,(H,19,26)(H,24,25)/t10?,12-/m0/s1
InChIKeyQAJRFHQWIRQJCT-KFJBMODSSA-N
MW379.41 g/mol
LogP1.07
Rot. Bonds6

About 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

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 (PubChem CID 67945795) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID67945795
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name2-[(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
SMILESC=CC(C(=O)O)C1=C(C(=O)CC)CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=1S/C18H25N3O6/c1-6-10(16(24)25)14-11(13(22)7-2)8-20-9-12(15(23)21(14)20)19-17(26)27-18(3,4)5/h6,10,12H,1,7-9H2,2-5H3,(H,19,26)(H,24,25)/t10?,12-/m0/s1
InChIKeyQAJRFHQWIRQJCT-KFJBMODSSA-N
XLogP1.07
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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 (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
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
tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
CID 11117423
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
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
2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid
CID 18601852
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
prop-2-enyl 2-diethoxyphosphoryl-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopyrazolidin-1-yl]propanoate
CID 146304001
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(C(=O)O)C1=C(C(=O)CC)CN2C[C@H](NC(=O)OC(C)(C)C)C(=O)N12.
What is the InChIKey of 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?
The InChIKey is QAJRFHQWIRQJCT-KFJBMODSSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-6-10(16(24)25)14-11(13(22)7-2)8-20-9-12(15(23)21(14)20)19-17(26)27-18(3,4)5/h6,10,12H,1,7-9H2,2-5H3,(H,19,26)(H,24,25)/t10?,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 379.41 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67945795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).