4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid

C15H22N4O5 — CID 54310461

IUPAC4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN2CC=C(N=CCCC(=O)O)N2C1=O
InChIInChI=1S/C15H22N4O5/c1-15(2,3)24-14(23)17-10-9-18-8-6-11(19(18)13(10)22)16-7-4-5-12(20)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,23)(H,20,21)/t10-/m0/s1
InChIKeySKMUFVOHAVMTDU-JTQLQIEISA-N
MW338.36 g/mol
LogP0.73
Rot. Bonds5

About 4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid

4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid (PubChem CID 54310461) has the molecular formula C15H22N4O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is 4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid.

Molecular Properties

Compound Name4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid
PubChem CID54310461
Molecular FormulaC15H22N4O5
Molecular Weight338.36 g/mol
Exact Mass338.16
IUPAC Name4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CN2CC=C(N=CCCC(=O)O)N2C1=O
InChIInChI=1S/C15H22N4O5/c1-15(2,3)24-14(23)17-10-9-18-8-6-11(19(18)13(10)22)16-7-4-5-12(20)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,23)(H,20,21)/t10-/m0/s1
InChIKeySKMUFVOHAVMTDU-JTQLQIEISA-N
XLogP0.73
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-propanoyl-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-yl]but-3-enoic acid
CID 67945795
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
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
2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid
CID 18601852
tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
CID 11117423
tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
CID 139885591
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-(1-methyl-2-oxopyrrolidin-3-yl)carbamate
CID 68911736
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-[(3S)-1-amino-2-oxopyrrolidin-3-yl]carbamate
CID 45092234
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408

Frequently Asked Questions

What is the IUPAC name of 4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid?
The IUPAC name of 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) is 4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid.
What is the SMILES notation for 4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid?
The canonical SMILES for 4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid is CC(C)(C)OC(=O)N[C@H]1CN2CC=C(N=CCCC(=O)O)N2C1=O.
What is the InChIKey of 4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid?
The InChIKey is SKMUFVOHAVMTDU-JTQLQIEISA-N. The full InChI is InChI=1S/C15H22N4O5/c1-15(2,3)24-14(23)17-10-9-18-8-6-11(19(18)13(10)22)16-7-4-5-12(20)21/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,23)(H,20,21)/t10-/m0/s1.
What are the key properties of 4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid?
4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid has a molecular weight of 338.36 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6,7-dihydro-1H-pyrazolo[1,2-a]pyrazol-3-yl]imino]butanoic acid is sourced from PubChem (CID 54310461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).