methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate

C22H25ClN2O5S — CID 21129636

IUPACmethyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25ClN2O5S/c1-15-5-11-18(12-6-15)31(28,29)25-13-3-4-20(25)21(26)24-19(22(27)30-2)14-16-7-9-17(23)10-8-16/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,24,26)/t19-,20-/m0/s1
InChIKeyKXUHSYCQTKZBEQ-PMACEKPBSA-N
MW464.97 g/mol
LogP2.70
Rot. Bonds7

About methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate

methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 21129636) has the molecular formula C22H25ClN2O5S and a molecular weight of 464.97 g/mol. Its IUPAC name is methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
PubChem CID21129636
Molecular FormulaC22H25ClN2O5S
Molecular Weight464.97 g/mol
Exact Mass464.12
IUPAC Namemethyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25ClN2O5S/c1-15-5-11-18(12-6-15)31(28,29)25-13-3-4-20(25)21(26)24-19(22(27)30-2)14-16-7-9-17(23)10-8-16/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,24,26)/t19-,20-/m0/s1
InChIKeyKXUHSYCQTKZBEQ-PMACEKPBSA-N
XLogP2.70
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.97
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate (CID 21129636) is methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate is COC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is KXUHSYCQTKZBEQ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25ClN2O5S/c1-15-5-11-18(12-6-15)31(28,29)25-13-3-4-20(25)21(26)24-19(22(27)30-2)14-16-7-9-17(23)10-8-16/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,24,26)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate?
methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 464.97 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 21129636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).