(2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

C26H22Cl2NO5PS — CID 137391525

IUPAC(2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCP(C#Cc1cc(Cl)c(C(=O)N[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C26H22Cl2NO5PS/c1-35(19-8-4-3-5-9-19)12-11-18-14-21(27)24(22(28)15-18)25(30)29-23(26(31)32)16-17-7-6-10-20(13-17)36(2,33)34/h3-10,13-15,23H,16H2,1-2H3,(H,29,30)(H,31,32)/t23-,35?/m0/s1
InChIKeyAJUMTWGIIKDUFY-MYJVBWMHSA-N
MW562.41 g/mol
LogP4.57
Rot. Bonds7

About (2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 137391525) has the molecular formula C26H22Cl2NO5PS and a molecular weight of 562.41 g/mol. Its IUPAC name is (2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID137391525
Molecular FormulaC26H22Cl2NO5PS
Molecular Weight562.41 g/mol
Exact Mass561.03
IUPAC Name(2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCP(C#Cc1cc(Cl)c(C(=O)N[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1ccccc1
InChIInChI=1S/C26H22Cl2NO5PS/c1-35(19-8-4-3-5-9-19)12-11-18-14-21(27)24(22(28)15-18)25(30)29-23(26(31)32)16-17-7-6-10-20(13-17)36(2,33)34/h3-10,13-15,23H,16H2,1-2H3,(H,29,30)(H,31,32)/t23-,35?/m0/s1
InChIKeyAJUMTWGIIKDUFY-MYJVBWMHSA-N
XLogP4.57
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.41
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dichloro-4-[[1-(3-methylsulfonylphenyl)-3-oxopropan-2-yl]carbamoyl]phenyl]ethynyl-phenylphosphinous acid
CID 137391265
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-[(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-[(E)-2-[ethoxy-(4-hydroxyphenyl)phosphanyl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391292
(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
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
CID 158100280
CID 158100280
(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 155323105
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 137391525) is (2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is CP(C#Cc1cc(Cl)c(C(=O)N[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1ccccc1.
What is the InChIKey of (2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is AJUMTWGIIKDUFY-MYJVBWMHSA-N. The full InChI is InChI=1S/C26H22Cl2NO5PS/c1-35(19-8-4-3-5-9-19)12-11-18-14-21(27)24(22(28)15-18)25(30)29-23(26(31)32)16-17-7-6-10-20(13-17)36(2,33)34/h3-10,13-15,23H,16H2,1-2H3,(H,29,30)(H,31,32)/t23-,35?/m0/s1.
What are the key properties of (2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid?
(2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 562.41 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2,6-dichloro-4-[2-[methyl(phenyl)phosphanyl]ethynyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 137391525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).