(2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid

C11H17N3O6S — CID 107039415

IUPAC(2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NS(=O)(=O)c1ccnn1C)C(=O)O
InChIInChI=1S/C11H17N3O6S/c1-3-20-10(15)5-4-8(11(16)17)13-21(18,19)9-6-7-12-14(9)2/h6-8,13H,3-5H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyFPRBHTBHGIPWTE-QMMMGPOBSA-N
MW319.34 g/mol
LogP-0.51
Rot. Bonds8

About (2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid

(2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid (PubChem CID 107039415) has the molecular formula C11H17N3O6S and a molecular weight of 319.34 g/mol. Its IUPAC name is (2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid
PubChem CID107039415
Molecular FormulaC11H17N3O6S
Molecular Weight319.34 g/mol
Exact Mass319.08
IUPAC Name(2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid
SMILESCCOC(=O)CC[C@H](NS(=O)(=O)c1ccnn1C)C(=O)O
InChIInChI=1S/C11H17N3O6S/c1-3-20-10(15)5-4-8(11(16)17)13-21(18,19)9-6-7-12-14(9)2/h6-8,13H,3-5H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyFPRBHTBHGIPWTE-QMMMGPOBSA-N
XLogP-0.51
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate
CID 113444020
(2S)-5-ethoxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]-5-oxopentanoic acid
CID 107039393
3-hydroxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoic acid
CID 104709498
3-[(2-methylpyrazol-3-yl)sulfonylamino]butanoic acid
CID 104709527
N-(1-hydroxypentan-3-yl)-2-methylpyrazole-3-sulfonamide
CID 104773039
N-(1-hydroxypropan-2-yl)-2-methylpyrazole-3-sulfonamide
CID 104710044
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpyrazol-3-yl)sulfonylamino]propanoic acid
CID 146121586
2-[(2-methylpyrazol-3-yl)sulfonylamino]oxyacetic acid
CID 104709642
N-(1-hydroxy-4-methylpentan-3-yl)-2-methylpyrazole-3-sulfonamide
CID 104773051
2-[(5-ethylthiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82780936
(2S)-5-methoxy-5-oxo-2-(1H-pyrazol-5-ylsulfonylamino)pentanoic acid
CID 114005092
(2S)-2-[(2,5-dimethylpyrazole-3-carbonyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 107039125

Frequently Asked Questions

What is the IUPAC name of (2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid (CID 107039415) is (2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid is CCOC(=O)CC[C@H](NS(=O)(=O)c1ccnn1C)C(=O)O.
What is the InChIKey of (2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid?
The InChIKey is FPRBHTBHGIPWTE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O6S/c1-3-20-10(15)5-4-8(11(16)17)13-21(18,19)9-6-7-12-14(9)2/h6-8,13H,3-5H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid?
(2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid has a molecular weight of 319.34 g/mol, XLogP of -0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-ethoxy-2-[(2-methylpyrazol-3-yl)sulfonylamino]-5-oxopentanoic acid is sourced from PubChem (CID 107039415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).