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

C24H28Cl2N2O6S — CID 20793916

IUPAC(2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C24H28Cl2N2O6S/c1-2-3-11-34-19-8-6-16(7-9-19)12-21(24(30)31)27-23(29)22-5-4-10-28(22)35(32,33)20-14-17(25)13-18(26)15-20/h6-9,13-15,21-22H,2-5,10-12H2,1H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1
InChIKeyJNMQDVKBQWASOW-VXKWHMMOSA-N
MW543.47 g/mol
LogP4.14
Rot. Bonds11

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

(2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 20793916) has the molecular formula C24H28Cl2N2O6S and a molecular weight of 543.47 g/mol. Its IUPAC name is (2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID20793916
Molecular FormulaC24H28Cl2N2O6S
Molecular Weight543.47 g/mol
Exact Mass542.10
IUPAC Name(2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCCCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C24H28Cl2N2O6S/c1-2-3-11-34-19-8-6-16(7-9-19)12-21(24(30)31)27-23(29)22-5-4-10-28(22)35(32,33)20-14-17(25)13-18(26)15-20/h6-9,13-15,21-22H,2-5,10-12H2,1H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1
InChIKeyJNMQDVKBQWASOW-VXKWHMMOSA-N
XLogP4.14
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 20793916) is (2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is CCCCOc1ccc(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)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is JNMQDVKBQWASOW-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28Cl2N2O6S/c1-2-3-11-34-19-8-6-16(7-9-19)12-21(24(30)31)27-23(29)22-5-4-10-28(22)35(32,33)20-14-17(25)13-18(26)15-20/h6-9,13-15,21-22H,2-5,10-12H2,1H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 543.47 g/mol, XLogP of 4.14, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-butoxyphenyl)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 20793916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).