3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid

C16H19N3O6S — CID 138001430

IUPAC3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(C(CC(=O)O)NS(=O)(=O)c2cnn3c2OCCC3)c1
InChIInChI=1S/C16H19N3O6S/c1-24-12-5-2-4-11(8-12)13(9-15(20)21)18-26(22,23)14-10-17-19-6-3-7-25-16(14)19/h2,4-5,8,10,13,18H,3,6-7,9H2,1H3,(H,20,21)
InChIKeyUAJLGEGVKWDLSN-UHFFFAOYSA-N
MW381.41 g/mol
LogP1.17
Rot. Bonds7

About 3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid

3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid (PubChem CID 138001430) has the molecular formula C16H19N3O6S and a molecular weight of 381.41 g/mol. Its IUPAC name is 3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid
PubChem CID138001430
Molecular FormulaC16H19N3O6S
Molecular Weight381.41 g/mol
Exact Mass381.10
IUPAC Name3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(C(CC(=O)O)NS(=O)(=O)c2cnn3c2OCCC3)c1
InChIInChI=1S/C16H19N3O6S/c1-24-12-5-2-4-11(8-12)13(9-15(20)21)18-26(22,23)14-10-17-19-6-3-7-25-16(14)19/h2,4-5,8,10,13,18H,3,6-7,9H2,1H3,(H,20,21)
InChIKeyUAJLGEGVKWDLSN-UHFFFAOYSA-N
XLogP1.17
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887
(3R)-3-formamido-3-(3-methoxyphenyl)propanoic acid
CID 78961916
3-[(5-bromo-2-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 45439126
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
CID 112509655
(3R)-3-[(2-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 726567
3-(furan-2-ylsulfonylamino)-3-(4-methoxyphenyl)propanoic acid
CID 154839721
1-ethyl-N-[1-(3-methoxyphenyl)ethyl]-5-methylpyrazole-4-sulfonamide
CID 6464788
N-(2-hydroxy-1-phenylethyl)-3-methoxybenzenesulfonamide
CID 81265322
N-[(1S)-2-hydroxy-1-phenylethyl]-3-methoxybenzenesulfonamide
CID 107863541
(3S)-3-[(5-chloro-1-methylimidazol-2-yl)sulfonylamino]-3-phenylpropanoic acid
CID 167984054
(3R)-3-(3-methoxyphenyl)-3-(pyridin-4-ylcarbamothioylamino)propanoic acid
CID 100569200
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl-[4-[4-(3-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 91811547

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid (CID 138001430) is 3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid is COc1cccc(C(CC(=O)O)NS(=O)(=O)c2cnn3c2OCCC3)c1.
What is the InChIKey of 3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is UAJLGEGVKWDLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O6S/c1-24-12-5-2-4-11(8-12)13(9-15(20)21)18-26(22,23)14-10-17-19-6-3-7-25-16(14)19/h2,4-5,8,10,13,18H,3,6-7,9H2,1H3,(H,20,21).
What are the key properties of 3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid?
3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid has a molecular weight of 381.41 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonylamino)-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 138001430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).