(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid

C9H13N3O6S — CID 114005092

IUPAC(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid
SMILESCOC(=O)CC[C@H](NS(=O)(=O)c1ccn[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-18-8(13)3-2-6(9(14)15)12-19(16,17)7-4-5-10-11-7/h4-6,12H,2-3H2,1H3,(H,10,11)(H,14,15)/t6-/m0/s1
InChIKeyVRHCLOCCPUYZSR-LURJTMIESA-N
MW291.29 g/mol
LogP-0.91
Rot. Bonds7

About (2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid

(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid (PubChem CID 114005092) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is (2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid
PubChem CID114005092
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid
SMILESCOC(=O)CC[C@H](NS(=O)(=O)c1ccn[nH]1)C(=O)O
InChIInChI=1S/C9H13N3O6S/c1-18-8(13)3-2-6(9(14)15)12-19(16,17)7-4-5-10-11-7/h4-6,12H,2-3H2,1H3,(H,10,11)(H,14,15)/t6-/m0/s1
InChIKeyVRHCLOCCPUYZSR-LURJTMIESA-N
XLogP-0.91
TPSA138.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid?
The IUPAC name of (2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid (CID 114005092) is (2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid?
The canonical SMILES for (2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid is COC(=O)CC[C@H](NS(=O)(=O)c1ccn[nH]1)C(=O)O.
What is the InChIKey of (2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid?
The InChIKey is VRHCLOCCPUYZSR-LURJTMIESA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-18-8(13)3-2-6(9(14)15)12-19(16,17)7-4-5-10-11-7/h4-6,12H,2-3H2,1H3,(H,10,11)(H,14,15)/t6-/m0/s1.
What are the key properties of (2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid?
(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid has a molecular weight of 291.29 g/mol, XLogP of -0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid is sourced from PubChem (CID 114005092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).