1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate

C29H39NO6S — CID 102405348

IUPAC1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate
SMILESCOc1ccc(COC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)OCc2ccccc2)NS(=O)C(C)(C)C)cc1
InChIInChI=1S/C29H39NO6S/c1-22(28(32)36-21-24-16-18-25(34-5)19-17-24)26(30-37(33)29(2,3)4)14-10-7-11-15-27(31)35-20-23-12-8-6-9-13-23/h6-10,12-13,16-19,22,26,30H,11,14-15,20-21H2,1-5H3/b10-7-/t22-,26+,37?/m0/s1
InChIKeyKASKGPYUNGTBQD-PDMFARMFSA-N
MW529.70 g/mol
LogP5.26
Rot. Bonds14

About 1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate

1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate (PubChem CID 102405348) has the molecular formula C29H39NO6S and a molecular weight of 529.70 g/mol. Its IUPAC name is 1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate.

Molecular Properties

Compound Name1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate
PubChem CID102405348
Molecular FormulaC29H39NO6S
Molecular Weight529.70 g/mol
Exact Mass529.25
IUPAC Name1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate
SMILESCOc1ccc(COC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)OCc2ccccc2)NS(=O)C(C)(C)C)cc1
InChIInChI=1S/C29H39NO6S/c1-22(28(32)36-21-24-16-18-25(34-5)19-17-24)26(30-37(33)29(2,3)4)14-10-7-11-15-27(31)35-20-23-12-8-6-9-13-23/h6-10,12-13,16-19,22,26,30H,11,14-15,20-21H2,1-5H3/b10-7-/t22-,26+,37?/m0/s1
InChIKeyKASKGPYUNGTBQD-PDMFARMFSA-N
XLogP5.26
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl (2S,3R)-2-benzyl-3-(tert-butylsulfinylamino)pentanoate
CID 101209671
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
(4-methoxyphenyl)methyl (2S,3R)-2-(2-azidoethyl)-3-[[(R)-tert-butylsulfinyl]amino]-5-methylhexanoate
CID 10993855
1-O,1-O-dibenzyl 2-O,3-O-bis[(4-methoxyphenyl)methyl] (2R)-propane-1,1,2,3-tetracarboxylate
CID 177420239
methyl (3R,4S)-3-[[(R)-tert-butylsulfinyl]amino]-4-phenylmethoxypentanoate
CID 11427817
benzyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 14321218
benzyl (4E)-4-tert-butylsulfinyliminobutanoate
CID 156777650
(4-methoxyphenyl)methyl 2-(aminomethyl)-3-methylbutanoate
CID 65217996
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
benzyl 2-(4-methoxyanilino)propanoate
CID 164679734
bis[(4-methoxyphenyl)methyl] 2-aminopentanedioate;hydrochloride
CID 155891056

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate?
The IUPAC name of 1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate (CID 102405348) is 1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate.
What is the SMILES notation for 1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate?
The canonical SMILES for 1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate is COc1ccc(COC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)OCc2ccccc2)NS(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate?
The InChIKey is KASKGPYUNGTBQD-PDMFARMFSA-N. The full InChI is InChI=1S/C29H39NO6S/c1-22(28(32)36-21-24-16-18-25(34-5)19-17-24)26(30-37(33)29(2,3)4)14-10-7-11-15-27(31)35-20-23-12-8-6-9-13-23/h6-10,12-13,16-19,22,26,30H,11,14-15,20-21H2,1-5H3/b10-7-/t22-,26+,37?/m0/s1.
What are the key properties of 1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate?
1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate has a molecular weight of 529.70 g/mol, XLogP of 5.26, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 9-O-[(4-methoxyphenyl)methyl] (Z,7R,8S)-7-(tert-butylsulfinylamino)-8-methylnon-4-enedioate is sourced from PubChem (CID 102405348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).