2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid

C14H18N2O6S — CID 22295091

IUPAC2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H18N2O6S/c1-9-2-4-11(5-3-9)23(21,22)16-8-10(17)6-12(16)14(20)15-7-13(18)19/h2-5,10,12,17H,6-8H2,1H3,(H,15,20)(H,18,19)/t10?,12-/m0/s1
InChIKeyOBRLATVAXMDYEY-KFJBMODSSA-N
MW342.37 g/mol
LogP-0.68
Rot. Bonds5

About 2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid

2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid (PubChem CID 22295091) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
PubChem CID22295091
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid
SMILESCc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)NCC(=O)O)cc1
InChIInChI=1S/C14H18N2O6S/c1-9-2-4-11(5-3-9)23(21,22)16-8-10(17)6-12(16)14(20)15-7-13(18)19/h2-5,10,12,17H,6-8H2,1H3,(H,15,20)(H,18,19)/t10?,12-/m0/s1
InChIKeyOBRLATVAXMDYEY-KFJBMODSSA-N
XLogP-0.68
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid (CID 22295091) is 2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid is Cc1ccc(S(=O)(=O)N2CC(O)C[C@H]2C(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid?
The InChIKey is OBRLATVAXMDYEY-KFJBMODSSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-9-2-4-11(5-3-9)23(21,22)16-8-10(17)6-12(16)14(20)15-7-13(18)19/h2-5,10,12,17H,6-8H2,1H3,(H,15,20)(H,18,19)/t10?,12-/m0/s1.
What are the key properties of 2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid?
2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid has a molecular weight of 342.37 g/mol, XLogP of -0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 22295091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).