(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

C27H26Cl2N2O6S2 — CID 20726167

IUPAC(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=S)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C27H26Cl2N2O6S2/c1-36-23-4-3-5-24(37-2)25(23)17-8-6-16(7-9-17)12-21(27(32)33)30-26(38)22-10-11-31(22)39(34,35)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H,30,38)(H,32,33)/t21-,22-/m0/s1
InChIKeyQWXCBVXDRXWCCY-VXKWHMMOSA-N
MW609.55 g/mol
LogP5.05
Rot. Bonds10

About (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid

(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (PubChem CID 20726167) has the molecular formula C27H26Cl2N2O6S2 and a molecular weight of 609.55 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
PubChem CID20726167
Molecular FormulaC27H26Cl2N2O6S2
Molecular Weight609.55 g/mol
Exact Mass608.06
IUPAC Name(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid
SMILESCOc1cccc(OC)c1-c1ccc(C[C@H](NC(=S)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIInChI=1S/C27H26Cl2N2O6S2/c1-36-23-4-3-5-24(37-2)25(23)17-8-6-16(7-9-17)12-21(27(32)33)30-26(38)22-10-11-31(22)39(34,35)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H,30,38)(H,32,33)/t21-,22-/m0/s1
InChIKeyQWXCBVXDRXWCCY-VXKWHMMOSA-N
XLogP5.05
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid (CID 20726167) is (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is COc1cccc(OC)c1-c1ccc(C[C@H](NC(=S)[C@@H]2CCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
The InChIKey is QWXCBVXDRXWCCY-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H26Cl2N2O6S2/c1-36-23-4-3-5-24(37-2)25(23)17-8-6-16(7-9-17)12-21(27(32)33)30-26(38)22-10-11-31(22)39(34,35)20-14-18(28)13-19(29)15-20/h3-9,13-15,21-22H,10-12H2,1-2H3,(H,30,38)(H,32,33)/t21-,22-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[(2S)-1-(3,5-dichlorophenyl)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid has a molecular weight of 609.55 g/mol, XLogP of 5.05, 10 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)sulfonylazetidine-2-carbothioyl]amino]-3-[4-(2,6-dimethoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 20726167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).