2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid

C9H10ClINO4P — CID 130297948

IUPAC2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid
SMILESCC(NP(=O)(Cl)Oc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C9H10ClINO4P/c1-6(9(13)14)12-17(10,15)16-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,15)(H,13,14)
InChIKeyYATHDRKQPFUMEA-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.08
Rot. Bonds5

About 2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid

2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid (PubChem CID 130297948) has the molecular formula C9H10ClINO4P and a molecular weight of 389.51 g/mol. Its IUPAC name is 2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid
PubChem CID130297948
Molecular FormulaC9H10ClINO4P
Molecular Weight389.51 g/mol
Exact Mass388.91
IUPAC Name2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid
SMILESCC(NP(=O)(Cl)Oc1ccc(I)cc1)C(=O)O
InChIInChI=1S/C9H10ClINO4P/c1-6(9(13)14)12-17(10,15)16-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,15)(H,13,14)
InChIKeyYATHDRKQPFUMEA-UHFFFAOYSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-(4-iodophenoxy)phosphoryl]amino]propanoic acid
CID 171775227
(2S)-2-[[(4-bromophenoxy)-chlorophosphoryl]amino]-4-hydroxypentan-3-one
CID 89194973
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
methyl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]-2-iodoacetate
CID 143327902
1-chloro-4-dichlorophosphoryloxybenzene;methane;phosphoryl trichloride;propan-2-yl (2S)-2-[[chloro-(4-chlorophenoxy)phosphoryl]amino]propanoate
CID 161104099
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 72517256
methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
CID 10405425
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
methyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]-3-methylbutanoate
CID 46914183
(5S)-5-[[chloro(phenoxy)phosphoryl]amino]-4-methylhexan-3-one
CID 122518408
2-[[[4-(hydroxymethyl)phenoxy]-(methoxymethyl)phosphoryl]amino]propanoic acid
CID 174991137
propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-2-phosphanylacetate
CID 146559026

Frequently Asked Questions

What is the IUPAC name of 2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid?
The IUPAC name of 2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid (CID 130297948) is 2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid.
What is the SMILES notation for 2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid?
The canonical SMILES for 2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid is CC(NP(=O)(Cl)Oc1ccc(I)cc1)C(=O)O.
What is the InChIKey of 2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid?
The InChIKey is YATHDRKQPFUMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClINO4P/c1-6(9(13)14)12-17(10,15)16-8-4-2-7(11)3-5-8/h2-6H,1H3,(H,12,15)(H,13,14).
What are the key properties of 2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid?
2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid has a molecular weight of 389.51 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[chloro-(4-iodophenoxy)phosphoryl]amino]propanoic acid is sourced from PubChem (CID 130297948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).