benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate

C16H17INO4P — CID 145274356

IUPACbenzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
SMILESC[C@H](N[P@@](=O)(I)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17INO4P/c1-13(16(19)21-12-14-8-4-2-5-9-14)18-23(17,20)22-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,18,20)/t13-,23+/m0/s1
InChIKeyXBIUFMJTPDRBRP-ZAMGYDSWSA-N
MW445.19 g/mol
LogP4.33
Rot. Bonds7

About benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate

benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate (PubChem CID 145274356) has the molecular formula C16H17INO4P and a molecular weight of 445.19 g/mol. Its IUPAC name is benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
PubChem CID145274356
Molecular FormulaC16H17INO4P
Molecular Weight445.19 g/mol
Exact Mass444.99
IUPAC Namebenzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate
SMILESC[C@H](N[P@@](=O)(I)Oc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H17INO4P/c1-13(16(19)21-12-14-8-4-2-5-9-14)18-23(17,20)22-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,18,20)/t13-,23+/m0/s1
InChIKeyXBIUFMJTPDRBRP-ZAMGYDSWSA-N
XLogP4.33
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.19
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[[naphthalen-1-yloxy(phenoxy)phosphoryl]amino]propanoate
CID 146653962
benzyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 129234873
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 161093827
ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
benzyl (2S)-2-[[[(E)-5-hydroxy-4-methylpent-3-enyl]-phenoxyphosphoryl]amino]propanoate
CID 153387978
N-[(2S)-1-ethoxy-1-oxopropan-2-yl]-phenoxyphosphonamidic acid
CID 141478072
ethyl (2S)-2-[[phenoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphoryl]amino]propanoate
CID 71121798
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196
benzyl 2-[[4-methylpent-3-enyl-(4-methylphenoxy)phosphoryl]amino]propanoate;ethane
CID 166454062
propan-2-yl (2S)-2-[[iodo-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 163894846

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate (CID 145274356) is benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate is C[C@H](N[P@@](=O)(I)Oc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate?
The InChIKey is XBIUFMJTPDRBRP-ZAMGYDSWSA-N. The full InChI is InChI=1S/C16H17INO4P/c1-13(16(19)21-12-14-8-4-2-5-9-14)18-23(17,20)22-15-10-6-3-7-11-15/h2-11,13H,12H2,1H3,(H,18,20)/t13-,23+/m0/s1.
What are the key properties of benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate?
benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate has a molecular weight of 445.19 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[iodo(phenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 145274356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).