(2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid

C25H26Cl2NO7PS — CID 150627948

IUPAC(2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCOP(=O)(CCc1cc(Cl)c(N[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1cccc(O)c1
InChIInChI=1S/C25H26Cl2NO7PS/c1-35-36(32,19-7-4-6-18(29)15-19)10-9-17-12-21(26)24(22(27)13-17)28-23(25(30)31)14-16-5-3-8-20(11-16)37(2,33)34/h3-8,11-13,15,23,28-29H,9-10,14H2,1-2H3,(H,30,31)/t23-,36?/m0/s1
InChIKeyIXGYUHMRQIQRKN-IRUXJXNPSA-N
MW586.43 g/mol
LogP5.00
Rot. Bonds11

About (2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid

(2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid (PubChem CID 150627948) has the molecular formula C25H26Cl2NO7PS and a molecular weight of 586.43 g/mol. Its IUPAC name is (2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid
PubChem CID150627948
Molecular FormulaC25H26Cl2NO7PS
Molecular Weight586.43 g/mol
Exact Mass585.05
IUPAC Name(2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid
SMILESCOP(=O)(CCc1cc(Cl)c(N[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1cccc(O)c1
InChIInChI=1S/C25H26Cl2NO7PS/c1-35-36(32,19-7-4-6-18(29)15-19)10-9-17-12-21(26)24(22(27)13-17)28-23(25(30)31)14-16-5-3-8-20(11-16)37(2,33)34/h3-8,11-13,15,23,28-29H,9-10,14H2,1-2H3,(H,30,31)/t23-,36?/m0/s1
InChIKeyIXGYUHMRQIQRKN-IRUXJXNPSA-N
XLogP5.00
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.43
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[2-bis(3-hydroxyphenyl)phosphorylethyl]-2,6-dichloro-N-[1-(3-methylsulfonylphenyl)propan-2-yl]benzamide
CID 137391254
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-[hydroxy-(3-methoxyphenyl)phosphoryl]ethyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146551160
(2S)-2-[[2,6-dichloro-4-[(E)-2-[(4-hydroxyphenyl)-methylphosphoryl]ethenyl]benzoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 137391451
(2S)-2-(hydroxymethylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 155323105
benzyl (2S)-2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 89402333
benzyl 2-(chloroamino)-3-(3-methylsulfonylphenyl)propanoate
CID 123252120
(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
(2S)-2-[[(2Z)-3-chloro-2-[2-chloro-2-[methoxy(phenyl)phosphoryl]ethyl]penta-2,4-dienoyl]amino]-3-(3-methylsulfonylphenyl)propanoic acid
CID 146579555
[(E)-2-[4-[[(1S)-1-carboxy-2-(3-methylsulfonylphenyl)ethyl]carbamoyl]-3,5-dichlorophenyl]ethenyl]-(4-hydroxyphenyl)-oxophosphanium
CID 154629198
2-[3,5-dichloro-4-[hydroxy-[[(2S)-3-(3-methylsulfonylphenyl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]methyl]phenyl]ethynyl-(3-methoxyphenyl)phosphinic acid
CID 146551749
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methylsulfonylphenyl)propanoic acid
CID 171702916

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid?
The IUPAC name of (2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid (CID 150627948) is (2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid is COP(=O)(CCc1cc(Cl)c(N[C@@H](Cc2cccc(S(C)(=O)=O)c2)C(=O)O)c(Cl)c1)c1cccc(O)c1.
What is the InChIKey of (2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid?
The InChIKey is IXGYUHMRQIQRKN-IRUXJXNPSA-N. The full InChI is InChI=1S/C25H26Cl2NO7PS/c1-35-36(32,19-7-4-6-18(29)15-19)10-9-17-12-21(26)24(22(27)13-17)28-23(25(30)31)14-16-5-3-8-20(11-16)37(2,33)34/h3-8,11-13,15,23,28-29H,9-10,14H2,1-2H3,(H,30,31)/t23-,36?/m0/s1.
What are the key properties of (2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid?
(2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid has a molecular weight of 586.43 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,6-dichloro-4-[2-[(3-hydroxyphenyl)-methoxyphosphoryl]ethyl]anilino]-3-(3-methylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 150627948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).