(2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C20H23N3O5S — CID 175362968

IUPAC(2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C20H23N3O5S/c1-13(21)19(24)22-16-8-4-14(5-9-16)15-6-10-17(11-7-15)29(27,28)23-12-2-3-18(23)20(25)26/h4-11,13,18H,2-3,12,21H2,1H3,(H,22,24)(H,25,26)/t13?,18-/m1/s1
InChIKeyIZZTYUFAVRFQLD-PQJIZZRHSA-N
MW417.49 g/mol
LogP1.88
Rot. Bonds6

About (2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 175362968) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is (2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID175362968
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name(2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(N)C(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C20H23N3O5S/c1-13(21)19(24)22-16-8-4-14(5-9-16)15-6-10-17(11-7-15)29(27,28)23-12-2-3-18(23)20(25)26/h4-11,13,18H,2-3,12,21H2,1H3,(H,22,24)(H,25,26)/t13?,18-/m1/s1
InChIKeyIZZTYUFAVRFQLD-PQJIZZRHSA-N
XLogP1.88
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
1-(4-methylphenyl)sulfonyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pyrrolidine-2-carboxamide
CID 55335881
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907606
1-(4-butan-2-ylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43237853
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
1-(4-methylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 16827882
(2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 166725231
(2S)-1-(4-methylphenyl)sulfonyl-N-(4-piperidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 25408726

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 175362968) is (2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is CC(N)C(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is IZZTYUFAVRFQLD-PQJIZZRHSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-13(21)19(24)22-16-8-4-14(5-9-16)15-6-10-17(11-7-15)29(27,28)23-12-2-3-18(23)20(25)26/h4-11,13,18H,2-3,12,21H2,1H3,(H,22,24)(H,25,26)/t13?,18-/m1/s1.
What are the key properties of (2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 417.49 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[4-(2-aminopropanoylamino)phenyl]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175362968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).