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

C24H28Cl2N2O7S — CID 20793907

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid
SMILESCCOCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C24H28Cl2N2O7S/c1-2-34-10-11-35-19-7-5-16(6-8-19)12-21(24(30)31)27-23(29)22-4-3-9-28(22)36(32,33)20-14-17(25)13-18(26)15-20/h5-8,13-15,21-22H,2-4,9-12H2,1H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1
InChIKeyDQRNPFVDEBNCMO-VXKWHMMOSA-N
MW559.47 g/mol
LogP3.37
Rot. Bonds12

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

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid (PubChem CID 20793907) has the molecular formula C24H28Cl2N2O7S and a molecular weight of 559.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid
PubChem CID20793907
Molecular FormulaC24H28Cl2N2O7S
Molecular Weight559.47 g/mol
Exact Mass558.10
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid
SMILESCCOCCOc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C24H28Cl2N2O7S/c1-2-34-10-11-35-19-7-5-16(6-8-19)12-21(24(30)31)27-23(29)22-4-3-9-28(22)36(32,33)20-14-17(25)13-18(26)15-20/h5-8,13-15,21-22H,2-4,9-12H2,1H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1
InChIKeyDQRNPFVDEBNCMO-VXKWHMMOSA-N
XLogP3.37
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.47
LogP ≤ 53.37
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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Related Compounds

2-[4-[(2S)-2-carboxy-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]ethyl]phenyl]benzoic acid
CID 20687428
(2S)-3-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 70054498
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 20793889
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid
CID 159765068
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
2-[[1-(3-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 66750767
(2S)-3-[4-[4-(4-acetamidobutyl)-2,5-dioxoimidazolidin-1-yl]phenyl]-2-[[(2R)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 68816464
2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 18338238

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid (CID 20793907) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid is CCOCCOc1ccc(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-ethoxyethoxy)phenyl]propanoic acid?
The InChIKey is DQRNPFVDEBNCMO-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H28Cl2N2O7S/c1-2-34-10-11-35-19-7-5-16(6-8-19)12-21(24(30)31)27-23(29)22-4-3-9-28(22)36(32,33)20-14-17(25)13-18(26)15-20/h5-8,13-15,21-22H,2-4,9-12H2,1H3,(H,27,29)(H,30,31)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(2-ethoxyethoxy)phenyl]propanoic acid has a molecular weight of 559.47 g/mol, XLogP of 3.37, 12 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-ethoxyethoxy)phenyl]propanoic acid is sourced from PubChem (CID 20793907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).