(2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

C21H24N2O5S — CID 6851411

IUPAC(2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-9-11-17(12-10-15)29(27,28)22-18(14-16-6-3-2-4-7-16)20(24)23-13-5-8-19(23)21(25)26/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyHTLRYYNFDBTEER-RBUKOAKNSA-N
MW416.50 g/mol
LogP1.96
Rot. Bonds7

About (2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 6851411) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID6851411
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name(2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-9-11-17(12-10-15)29(27,28)22-18(14-16-6-3-2-4-7-16)20(24)23-13-5-8-19(23)21(25)26/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3,(H,25,26)/t18-,19+/m0/s1
InChIKeyHTLRYYNFDBTEER-RBUKOAKNSA-N
XLogP1.96
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 6851411) is (2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is HTLRYYNFDBTEER-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-9-11-17(12-10-15)29(27,28)22-18(14-16-6-3-2-4-7-16)20(24)23-13-5-8-19(23)21(25)26/h2-4,6-7,9-12,18-19,22H,5,8,13-14H2,1H3,(H,25,26)/t18-,19+/m0/s1.
What are the key properties of (2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 416.50 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 6851411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).