(2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid

C15H20N2O6S — CID 141196761

IUPAC(2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(N)cc1[C@H]1[C@@H](C(=O)O)CCN1C(=O)O
InChIInChI=1S/C15H20N2O6S/c1-8(2)24(22,23)12-4-3-9(16)7-11(12)13-10(14(18)19)5-6-17(13)15(20)21/h3-4,7-8,10,13H,5-6,16H2,1-2H3,(H,18,19)(H,20,21)/t10-,13+/m0/s1
InChIKeyZKDXXBORPAUDTA-GXFFZTMASA-N
MW356.40 g/mol
LogP1.58
Rot. Bonds4

About (2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid

(2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid (PubChem CID 141196761) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is (2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid
PubChem CID141196761
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Name(2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid
SMILESCC(C)S(=O)(=O)c1ccc(N)cc1[C@H]1[C@@H](C(=O)O)CCN1C(=O)O
InChIInChI=1S/C15H20N2O6S/c1-8(2)24(22,23)12-4-3-9(16)7-11(12)13-10(14(18)19)5-6-17(13)15(20)21/h3-4,7-8,10,13H,5-6,16H2,1-2H3,(H,18,19)(H,20,21)/t10-,13+/m0/s1
InChIKeyZKDXXBORPAUDTA-GXFFZTMASA-N
XLogP1.58
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of (2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid (CID 141196761) is (2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for (2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for (2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid is CC(C)S(=O)(=O)c1ccc(N)cc1[C@H]1[C@@H](C(=O)O)CCN1C(=O)O.
What is the InChIKey of (2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid?
The InChIKey is ZKDXXBORPAUDTA-GXFFZTMASA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-8(2)24(22,23)12-4-3-9(16)7-11(12)13-10(14(18)19)5-6-17(13)15(20)21/h3-4,7-8,10,13H,5-6,16H2,1-2H3,(H,18,19)(H,20,21)/t10-,13+/m0/s1.
What are the key properties of (2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid?
(2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid has a molecular weight of 356.40 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(5-amino-2-propan-2-ylsulfonylphenyl)pyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 141196761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).