2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid

C23H23Cl2N2O5PS — CID 175047292

IUPAC2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid
SMILESCP(=O)(CCc1cc(Cl)c(C(=O)NC(CNc2cccs2)C(=O)O)c(Cl)c1)c1cccc(O)c1
InChIInChI=1S/C23H23Cl2N2O5PS/c1-33(32,16-5-2-4-15(28)12-16)8-7-14-10-17(24)21(18(25)11-14)22(29)27-19(23(30)31)13-26-20-6-3-9-34-20/h2-6,9-12,19,26,28H,7-8,13H2,1H3,(H,27,29)(H,30,31)
InChIKeyDBWCNHSAUJKLJM-UHFFFAOYSA-N
MW541.39 g/mol
LogP4.92
Rot. Bonds10

About 2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid

2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid (PubChem CID 175047292) has the molecular formula C23H23Cl2N2O5PS and a molecular weight of 541.39 g/mol. Its IUPAC name is 2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid.

Molecular Properties

Compound Name2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid
PubChem CID175047292
Molecular FormulaC23H23Cl2N2O5PS
Molecular Weight541.39 g/mol
Exact Mass540.04
IUPAC Name2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid
SMILESCP(=O)(CCc1cc(Cl)c(C(=O)NC(CNc2cccs2)C(=O)O)c(Cl)c1)c1cccc(O)c1
InChIInChI=1S/C23H23Cl2N2O5PS/c1-33(32,16-5-2-4-15(28)12-16)8-7-14-10-17(24)21(18(25)11-14)22(29)27-19(23(30)31)13-26-20-6-3-9-34-20/h2-6,9-12,19,26,28H,7-8,13H2,1H3,(H,27,29)(H,30,31)
InChIKeyDBWCNHSAUJKLJM-UHFFFAOYSA-N
XLogP4.92
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.39
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoic acid
CID 137391212
2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 22661289
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-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]-3-[[(2R)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 11591756
4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide
CID 137391254
(2S)-2-[[2,6-dichloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68819977
(2S)-2-[[2-[3-(3-hydroxyphenyl)propylamino]-4,6-dimethylpyrimidine-5-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 51035163
(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-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 150627948
2-[[2,6-dichloro-4-[[3-(furan-2-yl)butanoylamino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 72627840
3-[[(cyanoamino)-(2-methoxyethylamino)methylidene]amino]-2-[[2,6-dichloro-4-[3-hydroxy-3-(3-hydroxyphenyl)propyl]benzoyl]amino]propanoic acid
CID 73155332
2-methyl-4-(thiophen-2-ylamino)butanoic acid
CID 115220490

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid?
The IUPAC name of 2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid (CID 175047292) is 2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid.
What is the SMILES notation for 2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid?
The canonical SMILES for 2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid is CP(=O)(CCc1cc(Cl)c(C(=O)NC(CNc2cccs2)C(=O)O)c(Cl)c1)c1cccc(O)c1.
What is the InChIKey of 2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid?
The InChIKey is DBWCNHSAUJKLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N2O5PS/c1-33(32,16-5-2-4-15(28)12-16)8-7-14-10-17(24)21(18(25)11-14)22(29)27-19(23(30)31)13-26-20-6-3-9-34-20/h2-6,9-12,19,26,28H,7-8,13H2,1H3,(H,27,29)(H,30,31).
What are the key properties of 2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid?
2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid has a molecular weight of 541.39 g/mol, XLogP of 4.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methylphosphoryl]ethyl]benzoyl]amino]-3-(thiophen-2-ylamino)propanoic acid is sourced from PubChem (CID 175047292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).