3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid

C22H35NO5S — CID 66886974

IUPAC3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC[C@H](O)C(=C(CC(C)C)C(=O)O)C(C)(C)C)c(C)c1
InChIInChI=1S/C22H35NO5S/c1-13(2)9-17(21(25)26)19(22(6,7)8)18(24)12-23-29(27,28)20-15(4)10-14(3)11-16(20)5/h10-11,13,18,23-24H,9,12H2,1-8H3,(H,25,26)/t18-/m0/s1
InChIKeyXTKYSTDPPGZNCO-SFHVURJKSA-N
MW425.59 g/mol
LogP3.72
Rot. Bonds8

About 3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid

3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid (PubChem CID 66886974) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is 3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid.

Molecular Properties

Compound Name3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid
PubChem CID66886974
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Name3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid
SMILESCc1cc(C)c(S(=O)(=O)NC[C@H](O)C(=C(CC(C)C)C(=O)O)C(C)(C)C)c(C)c1
InChIInChI=1S/C22H35NO5S/c1-13(2)9-17(21(25)26)19(22(6,7)8)18(24)12-23-29(27,28)20-15(4)10-14(3)11-16(20)5/h10-11,13,18,23-24H,9,12H2,1-8H3,(H,25,26)/t18-/m0/s1
InChIKeyXTKYSTDPPGZNCO-SFHVURJKSA-N
XLogP3.72
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.59
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid?
The IUPAC name of 3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid (CID 66886974) is 3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid.
What is the SMILES notation for 3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid?
The canonical SMILES for 3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid is Cc1cc(C)c(S(=O)(=O)NC[C@H](O)C(=C(CC(C)C)C(=O)O)C(C)(C)C)c(C)c1.
What is the InChIKey of 3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid?
The InChIKey is XTKYSTDPPGZNCO-SFHVURJKSA-N. The full InChI is InChI=1S/C22H35NO5S/c1-13(2)9-17(21(25)26)19(22(6,7)8)18(24)12-23-29(27,28)20-15(4)10-14(3)11-16(20)5/h10-11,13,18,23-24H,9,12H2,1-8H3,(H,25,26)/t18-/m0/s1.
What are the key properties of 3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid?
3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid has a molecular weight of 425.59 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-hydroxy-2-[(2,4,6-trimethylphenyl)sulfonylamino]ethyl]-4,4-dimethyl-2-(2-methylpropyl)pent-2-enoic acid is sourced from PubChem (CID 66886974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).