(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid

C26H27NO6S2 — CID 87446616

IUPAC(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid
SMILESCOc1ccc(CSC(c2ccccc2)C(/C=C/S(=O)(=O)O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO6S2/c1-32-23-14-12-21(13-15-23)19-34-25(22-10-6-3-7-11-22)24(16-17-35(29,30)31)27-26(28)33-18-20-8-4-2-5-9-20/h2-17,24-25H,18-19H2,1H3,(H,27,28)(H,29,30,31)/b17-16+
InChIKeyURDWPXFLJGHKTQ-WUKNDPDISA-N
MW513.64 g/mol
LogP5.37
Rot. Bonds11

About (E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid

(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid (PubChem CID 87446616) has the molecular formula C26H27NO6S2 and a molecular weight of 513.64 g/mol. Its IUPAC name is (E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid.

Molecular Properties

Compound Name(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid
PubChem CID87446616
Molecular FormulaC26H27NO6S2
Molecular Weight513.64 g/mol
Exact Mass513.13
IUPAC Name(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid
SMILESCOc1ccc(CSC(c2ccccc2)C(/C=C/S(=O)(=O)O)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C26H27NO6S2/c1-32-23-14-12-21(13-15-23)19-34-25(22-10-6-3-7-11-22)24(16-17-35(29,30)31)27-26(28)33-18-20-8-4-2-5-9-20/h2-17,24-25H,18-19H2,1H3,(H,27,28)(H,29,30,31)/b17-16+
InChIKeyURDWPXFLJGHKTQ-WUKNDPDISA-N
XLogP5.37
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(E)-6-(4-methoxyphenyl)-4-[(4-methoxyphenyl)methylsulfanyl]-3-(phenylmethoxycarbonylamino)hex-1-ene-1-sulfonic acid
CID 87445104
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate
CID 122634776
benzyl N-[1-(4-methoxyphenyl)but-3-enyl]carbamate
CID 11392783
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 68973009
(2S)-2-acetamido-3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylpropanoic acid
CID 122372451
(2R,3R)-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)heptanoic acid
CID 101003151
(2R)-3-hydroxy-2-[(4-methoxyphenyl)methoxycarbonylamino]propanoic acid
CID 18611397
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
(2R,3R)-6-[methoxy(methyl)amino]-2-[(4-methoxyphenyl)methylsulfanyl]-6-oxo-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11145404
benzyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 102386370
methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid?
The IUPAC name of (E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid (CID 87446616) is (E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid.
What is the SMILES notation for (E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid?
The canonical SMILES for (E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid is COc1ccc(CSC(c2ccccc2)C(/C=C/S(=O)(=O)O)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of (E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid?
The InChIKey is URDWPXFLJGHKTQ-WUKNDPDISA-N. The full InChI is InChI=1S/C26H27NO6S2/c1-32-23-14-12-21(13-15-23)19-34-25(22-10-6-3-7-11-22)24(16-17-35(29,30)31)27-26(28)33-18-20-8-4-2-5-9-20/h2-17,24-25H,18-19H2,1H3,(H,27,28)(H,29,30,31)/b17-16+.
What are the key properties of (E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid?
(E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid has a molecular weight of 513.64 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-methoxyphenyl)methylsulfanyl]-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-ene-1-sulfonic acid is sourced from PubChem (CID 87446616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).