2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C27H26Cl2NO7PS — CID 137391292

IUPAC2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCCOP(/C=C/c1cc(Cl)c(C(=O)NC(Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1ccc(O)cc1
InChIInChI=1S/C27H26Cl2NO7PS/c1-3-37-38(20-9-7-19(31)8-10-20)12-11-18-14-22(28)25(23(29)15-18)26(32)30-24(27(33)34)16-17-5-4-6-21(13-17)39(2,35)36/h4-15,24,31H,3,16H2,1-2H3,(H,30,32)(H,33,34)/b12-11+
InChIKeyGJXBAOVZYBPJTB-VAWYXSNFSA-N
MW610.45 g/mol
LogP5.26
Rot. Bonds11

About 2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 137391292) has the molecular formula C27H26Cl2NO7PS and a molecular weight of 610.45 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID137391292
Molecular FormulaC27H26Cl2NO7PS
Molecular Weight610.45 g/mol
Exact Mass609.05
IUPAC Name2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCCOP(/C=C/c1cc(Cl)c(C(=O)NC(Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1ccc(O)cc1
InChIInChI=1S/C27H26Cl2NO7PS/c1-3-37-38(20-9-7-19(31)8-10-20)12-11-18-14-22(28)25(23(29)15-18)26(32)30-24(27(33)34)16-17-5-4-6-21(13-17)39(2,35)36/h4-15,24,31H,3,16H2,1-2H3,(H,30,32)(H,33,34)/b12-11+
InChIKeyGJXBAOVZYBPJTB-VAWYXSNFSA-N
XLogP5.26
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.45
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391451
[(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium
CID 154629198
2-[[2,6-dichloro-4-[2-[hydroxy-(4-hydroxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146501597
(2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391525
(2S)-2-[[2,6-dichloro-4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 118201112
(2S)-2-[[2,6-dichloro-4-[2-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146551160
(2S)-2-[[2,6-dichloro-4-[(E)-4-[methoxy-(3-methoxyphenyl)phosphoryl]but-3-en-2-yl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391166
2-[[2,6-dichloro-4-[3-(1H-indazol-6-yl)propyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 143047380
(2S)-2-[[4-[2-[1-benzofuran-6-yl(methyl)phosphoryl]-1-hydroxyethyl]-2,6-dichlorobenzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391291
2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid
CID 137391265
(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 155323105
(2S)-2-[[5,7-dichloro-2-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]-3,4-dihydro-1H-isoquinoline-6-carbonyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 11965751

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of 2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 137391292) is 2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for 2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CCOP(/C=C/c1cc(Cl)c(C(=O)NC(Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1ccc(O)cc1.
What is the InChIKey of 2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is GJXBAOVZYBPJTB-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H26Cl2NO7PS/c1-3-37-38(20-9-7-19(31)8-10-20)12-11-18-14-22(28)25(23(29)15-18)26(32)30-24(27(33)34)16-17-5-4-6-21(13-17)39(2,35)36/h4-15,24,31H,3,16H2,1-2H3,(H,30,32)(H,33,34)/b12-11+.
What are the key properties of 2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 610.45 g/mol, XLogP of 5.26, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 137391292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).