(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid

C23H26Cl2N2O7S — CID 20793908

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid
SMILESCOCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C23H26Cl2N2O7S/c1-33-9-10-34-18-6-4-15(5-7-18)11-20(23(29)30)26-22(28)21-3-2-8-27(21)35(31,32)19-13-16(24)12-17(25)14-19/h4-7,12-14,20-21H,2-3,8-11H2,1H3,(H,26,28)(H,29,30)/t20-,21-/m0/s1
InChIKeyDLLGQRYZARKEBS-SFTDATJTSA-N
MW545.44 g/mol
LogP2.98
Rot. Bonds11

About (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid (PubChem CID 20793908) has the molecular formula C23H26Cl2N2O7S and a molecular weight of 545.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid
PubChem CID20793908
Molecular FormulaC23H26Cl2N2O7S
Molecular Weight545.44 g/mol
Exact Mass544.08
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid
SMILESCOCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C23H26Cl2N2O7S/c1-33-9-10-34-18-6-4-15(5-7-18)11-20(23(29)30)26-22(28)21-3-2-8-27(21)35(31,32)19-13-16(24)12-17(25)14-19/h4-7,12-14,20-21H,2-3,8-11H2,1H3,(H,26,28)(H,29,30)/t20-,21-/m0/s1
InChIKeyDLLGQRYZARKEBS-SFTDATJTSA-N
XLogP2.98
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid (CID 20793908) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid is COCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid?
The InChIKey is DLLGQRYZARKEBS-SFTDATJTSA-N. The full InChI is InChI=1S/C23H26Cl2N2O7S/c1-33-9-10-34-18-6-4-15(5-7-18)11-20(23(29)30)26-22(28)21-3-2-8-27(21)35(31,32)19-13-16(24)12-17(25)14-19/h4-7,12-14,20-21H,2-3,8-11H2,1H3,(H,26,28)(H,29,30)/t20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid has a molecular weight of 545.44 g/mol, XLogP of 2.98, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-methoxyethoxy)phenyl]propanoic acid is sourced from PubChem (CID 20793908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).