methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate

C23H29NO5S — CID 6917416

IUPACmethyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO5S/c1-18-12-14-21(15-13-18)30(26,27)24-22(19(2)8-7-11-23(25)28-3)17-29-16-20-9-5-4-6-10-20/h4-10,12-15,19,22,24H,11,16-17H2,1-3H3/b8-7+/t19-,22-/m0/s1
InChIKeyWZVYGSARQPLHAZ-CPVCZIGASA-N
MW431.55 g/mol
LogP3.61
Rot. Bonds11

About methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate

methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate (PubChem CID 6917416) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate.

Molecular Properties

Compound Namemethyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate
PubChem CID6917416
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Namemethyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate
SMILESCOC(=O)C/C=C/[C@H](C)[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C23H29NO5S/c1-18-12-14-21(15-13-18)30(26,27)24-22(19(2)8-7-11-23(25)28-3)17-29-16-20-9-5-4-6-10-20/h4-10,12-15,19,22,24H,11,16-17H2,1-3H3/b8-7+/t19-,22-/m0/s1
InChIKeyWZVYGSARQPLHAZ-CPVCZIGASA-N
XLogP3.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.55
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate?
The IUPAC name of methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate (CID 6917416) is methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate.
What is the SMILES notation for methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate?
The canonical SMILES for methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate is COC(=O)C/C=C/[C@H](C)[C@H](COCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate?
The InChIKey is WZVYGSARQPLHAZ-CPVCZIGASA-N. The full InChI is InChI=1S/C23H29NO5S/c1-18-12-14-21(15-13-18)30(26,27)24-22(19(2)8-7-11-23(25)28-3)17-29-16-20-9-5-4-6-10-20/h4-10,12-15,19,22,24H,11,16-17H2,1-3H3/b8-7+/t19-,22-/m0/s1.
What are the key properties of methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate?
methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate has a molecular weight of 431.55 g/mol, XLogP of 3.61, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S,6R)-5-methyl-6-[(4-methylphenyl)sulfonylamino]-7-phenylmethoxyhept-3-enoate is sourced from PubChem (CID 6917416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).