(2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid

C32H33NO4S — CID 136859374

IUPAC(2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid
SMILESC/C(=N\[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C32H33NO4S/c1-22(29-27(34)19-31(2,3)20-28(29)35)33-26(30(36)37)21-38-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26,34H,19-21H2,1-3H3,(H,36,37)/b33-22+/t26-/m0/s1
InChIKeyVZWSWPQNVIVUTL-KBPINPGLSA-N
MW527.69 g/mol
LogP6.83
Rot. Bonds9

About (2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid

(2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid (PubChem CID 136859374) has the molecular formula C32H33NO4S and a molecular weight of 527.69 g/mol. Its IUPAC name is (2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid
PubChem CID136859374
Molecular FormulaC32H33NO4S
Molecular Weight527.69 g/mol
Exact Mass527.21
IUPAC Name(2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid
SMILESC/C(=N\[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C32H33NO4S/c1-22(29-27(34)19-31(2,3)20-28(29)35)33-26(30(36)37)21-38-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26,34H,19-21H2,1-3H3,(H,36,37)/b33-22+/t26-/m0/s1
InChIKeyVZWSWPQNVIVUTL-KBPINPGLSA-N
XLogP6.83
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid?
The IUPAC name of (2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid (CID 136859374) is (2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid?
The canonical SMILES for (2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid is C/C(=N\[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of (2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid?
The InChIKey is VZWSWPQNVIVUTL-KBPINPGLSA-N. The full InChI is InChI=1S/C32H33NO4S/c1-22(29-27(34)19-31(2,3)20-28(29)35)33-26(30(36)37)21-38-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-18,26,34H,19-21H2,1-3H3,(H,36,37)/b33-22+/t26-/m0/s1.
What are the key properties of (2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid?
(2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid has a molecular weight of 527.69 g/mol, XLogP of 6.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)ethylideneamino]-3-tritylsulfanylpropanoic acid is sourced from PubChem (CID 136859374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).