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

C23H27N3O7S — CID 21129667

IUPACethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27N3O7S/c1-3-33-23(28)20(15-17-8-10-18(11-9-17)26(29)30)24-22(27)21-5-4-14-25(21)34(31,32)19-12-6-16(2)7-13-19/h6-13,20-21H,3-5,14-15H2,1-2H3,(H,24,27)/t20-,21-/m0/s1
InChIKeyOEZDYUSOICMQEM-SFTDATJTSA-N
MW489.55 g/mol
LogP2.35
Rot. Bonds9

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

ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 21129667) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate
PubChem CID21129667
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Nameethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H27N3O7S/c1-3-33-23(28)20(15-17-8-10-18(11-9-17)26(29)30)24-22(27)21-5-4-14-25(21)34(31,32)19-12-6-16(2)7-13-19/h6-13,20-21H,3-5,14-15H2,1-2H3,(H,24,27)/t20-,21-/m0/s1
InChIKeyOEZDYUSOICMQEM-SFTDATJTSA-N
XLogP2.35
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 52.35
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 ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate (CID 21129667) is ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate is CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is OEZDYUSOICMQEM-SFTDATJTSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-3-33-23(28)20(15-17-8-10-18(11-9-17)26(29)30)24-22(27)21-5-4-14-25(21)34(31,32)19-12-6-16(2)7-13-19/h6-13,20-21H,3-5,14-15H2,1-2H3,(H,24,27)/t20-,21-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate?
ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 489.55 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 21129667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).