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

C22H25N3O7S — CID 18338285

IUPACmethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25N3O7S/c1-15-5-11-18(12-6-15)33(30,31)24-13-3-4-20(24)21(26)23-19(22(27)32-2)14-16-7-9-17(10-8-16)25(28)29/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,23,26)/t19-,20-/m0/s1
InChIKeyPXEMMZQACYJUFI-PMACEKPBSA-N
MW475.52 g/mol
LogP1.96
Rot. Bonds8

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

methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 18338285) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate
PubChem CID18338285
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Namemethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H25N3O7S/c1-15-5-11-18(12-6-15)33(30,31)24-13-3-4-20(24)21(26)23-19(22(27)32-2)14-16-7-9-17(10-8-16)25(28)29/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,23,26)/t19-,20-/m0/s1
InChIKeyPXEMMZQACYJUFI-PMACEKPBSA-N
XLogP1.96
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate (CID 18338285) is methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is PXEMMZQACYJUFI-PMACEKPBSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-15-5-11-18(12-6-15)33(30,31)24-13-3-4-20(24)21(26)23-19(22(27)32-2)14-16-7-9-17(10-8-16)25(28)29/h5-12,19-20H,3-4,13-14H2,1-2H3,(H,23,26)/t19-,20-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate?
methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 475.52 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 18338285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).