(2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate

C17H23N2O6S- — CID 9439318

IUPAC(2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)cc2)CC1
InChIInChI=1S/C17H24N2O6S/c1-11-7-9-19(10-8-11)26(24,25)14-5-3-13(4-6-14)16(21)18-15(12(2)20)17(22)23/h3-6,11-12,15,20H,7-10H2,1-2H3,(H,18,21)(H,22,23)/p-1/t12-,15+/m0/s1
InChIKeyZSGGSRXRHLXGND-SWLSCSKDSA-M
MW383.45 g/mol
LogP-0.66
Rot. Bonds6

About (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate

(2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate (PubChem CID 9439318) has the molecular formula C17H23N2O6S- and a molecular weight of 383.45 g/mol. Its IUPAC name is (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate.

Molecular Properties

Compound Name(2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
PubChem CID9439318
Molecular FormulaC17H23N2O6S-
Molecular Weight383.45 g/mol
Exact Mass383.13
IUPAC Name(2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)cc2)CC1
InChIInChI=1S/C17H24N2O6S/c1-11-7-9-19(10-8-11)26(24,25)14-5-3-13(4-6-14)16(21)18-15(12(2)20)17(22)23/h3-6,11-12,15,20H,7-10H2,1-2H3,(H,18,21)(H,22,23)/p-1/t12-,15+/m0/s1
InChIKeyZSGGSRXRHLXGND-SWLSCSKDSA-M
XLogP-0.66
TPSA126.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate with MolForge

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Related Compounds

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N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-4-(propanoylamino)benzamide
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4-fluoro-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
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CID 18274530
N-[2-(ethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
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CID 9478716
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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate?
The IUPAC name of (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate (CID 9439318) is (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate.
What is the SMILES notation for (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate?
The canonical SMILES for (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)cc2)CC1.
What is the InChIKey of (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate?
The InChIKey is ZSGGSRXRHLXGND-SWLSCSKDSA-M. The full InChI is InChI=1S/C17H24N2O6S/c1-11-7-9-19(10-8-11)26(24,25)14-5-3-13(4-6-14)16(21)18-15(12(2)20)17(22)23/h3-6,11-12,15,20H,7-10H2,1-2H3,(H,18,21)(H,22,23)/p-1/t12-,15+/m0/s1.
What are the key properties of (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate?
(2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate has a molecular weight of 383.45 g/mol, XLogP of -0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-hydroxy-2-[[4-(4-methylpiperidin-1-yl)sulfonylbenzoyl]amino]butanoate is sourced from PubChem (CID 9439318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).