(2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid

C16H20N2O8S2 — CID 24761801

IUPAC(2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H20N2O8S2/c19-15(20)13-6-2-8-17(13)27(23,24)11-4-1-5-12(10-11)28(25,26)18-9-3-7-14(18)16(21)22/h1,4-5,10,13-14H,2-3,6-9H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyWBXQXTJZCCCEMD-KBPBESRZSA-N
MW432.48 g/mol
LogP0.16
Rot. Bonds6

About (2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 24761801) has the molecular formula C16H20N2O8S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID24761801
Molecular FormulaC16H20N2O8S2
Molecular Weight432.48 g/mol
Exact Mass432.07
IUPAC Name(2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1
InChIInChI=1S/C16H20N2O8S2/c19-15(20)13-6-2-8-17(13)27(23,24)11-4-1-5-12(10-11)28(25,26)18-9-3-7-14(18)16(21)22/h1,4-5,10,13-14H,2-3,6-9H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1
InChIKeyWBXQXTJZCCCEMD-KBPBESRZSA-N
XLogP0.16
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 24761801) is (2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)(=O)c1cccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c1.
What is the InChIKey of (2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is WBXQXTJZCCCEMD-KBPBESRZSA-N. The full InChI is InChI=1S/C16H20N2O8S2/c19-15(20)13-6-2-8-17(13)27(23,24)11-4-1-5-12(10-11)28(25,26)18-9-3-7-14(18)16(21)22/h1,4-5,10,13-14H,2-3,6-9H2,(H,19,20)(H,21,22)/t13-,14-/m0/s1.
What are the key properties of (2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(2S)-2-carboxypyrrolidin-1-yl]sulfonylphenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 24761801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).