tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate

C26H34N4O6S2 — CID 70850695

IUPACtert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
SMILESCC(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cccnc3)CSC2(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34N4O6S2/c1-17(31)28-19-11-9-18(10-12-19)14-21(24(33)36-25(2,3)4)29-23(32)22-26(5,6)37-16-30(22)38(34,35)20-8-7-13-27-15-20/h7-13,15,21-22H,14,16H2,1-6H3,(H,28,31)(H,29,32)/t21-,22+/m0/s1
InChIKeyJLHRJTKFBAEBLV-FCHUYYIVSA-N
MW562.71 g/mol
LogP2.95
Rot. Bonds8

About tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate

tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate (PubChem CID 70850695) has the molecular formula C26H34N4O6S2 and a molecular weight of 562.71 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
PubChem CID70850695
Molecular FormulaC26H34N4O6S2
Molecular Weight562.71 g/mol
Exact Mass562.19
IUPAC Nametert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate
SMILESCC(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cccnc3)CSC2(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H34N4O6S2/c1-17(31)28-19-11-9-18(10-12-19)14-21(24(33)36-25(2,3)4)29-23(32)22-26(5,6)37-16-30(22)38(34,35)20-8-7-13-27-15-20/h7-13,15,21-22H,14,16H2,1-6H3,(H,28,31)(H,29,32)/t21-,22+/m0/s1
InChIKeyJLHRJTKFBAEBLV-FCHUYYIVSA-N
XLogP2.95
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.71
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate (CID 70850695) is tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate is CC(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2N(S(=O)(=O)c3cccnc3)CSC2(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
The InChIKey is JLHRJTKFBAEBLV-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H34N4O6S2/c1-17(31)28-19-11-9-18(10-12-19)14-21(24(33)36-25(2,3)4)29-23(32)22-26(5,6)37-16-30(22)38(34,35)20-8-7-13-27-15-20/h7-13,15,21-22H,14,16H2,1-6H3,(H,28,31)(H,29,32)/t21-,22+/m0/s1.
What are the key properties of tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate?
tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate has a molecular weight of 562.71 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-acetamidophenyl)-2-[[(4R)-5,5-dimethyl-3-pyridin-3-ylsulfonyl-1,3-thiazolidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 70850695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).