methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate

C21H30N2O7S — CID 69461064

IUPACmethyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate
SMILESCOC(=O)[C@@H](CNC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H30N2O7S/c1-14-8-10-15(11-9-14)31(27,28)23-12-6-7-17(23)18(24)16(19(25)29-5)13-22-20(26)30-21(2,3)4/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,22,26)/t16-,17-/m0/s1
InChIKeyMGVPBEANJFBRAR-IRXDYDNUSA-N
MW454.55 g/mol
LogP2.03
Rot. Bonds7

About methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate

methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate (PubChem CID 69461064) has the molecular formula C21H30N2O7S and a molecular weight of 454.55 g/mol. Its IUPAC name is methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate
PubChem CID69461064
Molecular FormulaC21H30N2O7S
Molecular Weight454.55 g/mol
Exact Mass454.18
IUPAC Namemethyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate
SMILESCOC(=O)[C@@H](CNC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H30N2O7S/c1-14-8-10-15(11-9-14)31(27,28)23-12-6-7-17(23)18(24)16(19(25)29-5)13-22-20(26)30-21(2,3)4/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,22,26)/t16-,17-/m0/s1
InChIKeyMGVPBEANJFBRAR-IRXDYDNUSA-N
XLogP2.03
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate?
The IUPAC name of methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate (CID 69461064) is methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate.
What is the SMILES notation for methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate?
The canonical SMILES for methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate is COC(=O)[C@@H](CNC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate?
The InChIKey is MGVPBEANJFBRAR-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H30N2O7S/c1-14-8-10-15(11-9-14)31(27,28)23-12-6-7-17(23)18(24)16(19(25)29-5)13-22-20(26)30-21(2,3)4/h8-11,16-17H,6-7,12-13H2,1-5H3,(H,22,26)/t16-,17-/m0/s1.
What are the key properties of methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate?
methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate has a molecular weight of 454.55 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopropanoate is sourced from PubChem (CID 69461064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).