methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate

C9H9Cl2INO4P — CID 143327902

IUPACmethyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate
SMILESCOC(=O)[C@H](I)NP(=O)(Cl)Oc1ccc(Cl)cc1
InChIInChI=1S/C9H9Cl2INO4P/c1-16-9(14)8(12)13-18(11,15)17-7-4-2-6(10)3-5-7/h2-5,8H,1H3,(H,13,15)/t8-,18?/m1/s1
InChIKeyXUKLGGNVCGNJDB-XENHGZCFSA-N
MW423.96 g/mol
LogP3.59
Rot. Bonds5

About methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate

methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate (PubChem CID 143327902) has the molecular formula C9H9Cl2INO4P and a molecular weight of 423.96 g/mol. Its IUPAC name is methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate
PubChem CID143327902
Molecular FormulaC9H9Cl2INO4P
Molecular Weight423.96 g/mol
Exact Mass422.87
IUPAC Namemethyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate
SMILESCOC(=O)[C@H](I)NP(=O)(Cl)Oc1ccc(Cl)cc1
InChIInChI=1S/C9H9Cl2INO4P/c1-16-9(14)8(12)13-18(11,15)17-7-4-2-6(10)3-5-7/h2-5,8H,1H3,(H,13,15)/t8-,18?/m1/s1
InChIKeyXUKLGGNVCGNJDB-XENHGZCFSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-dichlorophosphoryloxybenzene;methane;phosphoryl trichloride;propan-2-yl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 161104099
N-[chloro-(4-chlorophenoxy)phosphoryl]methanamine
CID 143327025
methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate
CID 46914183
dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
CID 11994048
2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid
CID 130297948
ethyl (2S)-2-[[(4-chlorophenoxy)-methylphosphoryl]amino]propanoate
CID 59483411
methyl 2-[[(4-chlorophenoxy)-methylphosphoryl]amino]-2-methylpropanoate
CID 143327879
(2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one
CID 89194973
methyl (2S)-2-amino-3-(4-chlorophenoxy)propanoate
CID 99737689
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
2-[[chloro-[6-[(2S)-1-methoxy-1-oxopropan-2-yl]naphthalen-2-yl]oxyphosphoryl]amino]-3-methylbutanoic acid
CID 87147748
(4-chlorophenoxy)-N-[(2S)-1-ethoxy-1-oxobut-3-en-2-yl]phosphonamidic acid
CID 130280548

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate?
The IUPAC name of methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate (CID 143327902) is methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate.
What is the SMILES notation for methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate?
The canonical SMILES for methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate is COC(=O)[C@H](I)NP(=O)(Cl)Oc1ccc(Cl)cc1.
What is the InChIKey of methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate?
The InChIKey is XUKLGGNVCGNJDB-XENHGZCFSA-N. The full InChI is InChI=1S/C9H9Cl2INO4P/c1-16-9(14)8(12)13-18(11,15)17-7-4-2-6(10)3-5-7/h2-5,8H,1H3,(H,13,15)/t8-,18?/m1/s1.
What are the key properties of methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate?
methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate has a molecular weight of 423.96 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate is sourced from PubChem (CID 143327902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).