chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid

C20H25ClNO6P — CID 88548153

IUPACchloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid
SMILESCOc1ccc(N(OCc2ccccc2)[C@@H](CC(C)C)C(=O)OP(=O)(O)Cl)cc1
InChIInChI=1S/C20H25ClNO6P/c1-15(2)13-19(20(23)28-29(21,24)25)22(17-9-11-18(26-3)12-10-17)27-14-16-7-5-4-6-8-16/h4-12,15,19H,13-14H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyJZOMLTXGXJHLIW-IBGZPJMESA-N
MW441.85 g/mol
LogP4.93
Rot. Bonds10

About chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid

chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid (PubChem CID 88548153) has the molecular formula C20H25ClNO6P and a molecular weight of 441.85 g/mol. Its IUPAC name is chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid.

Molecular Properties

Compound Namechloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid
PubChem CID88548153
Molecular FormulaC20H25ClNO6P
Molecular Weight441.85 g/mol
Exact Mass441.11
IUPAC Namechloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid
SMILESCOc1ccc(N(OCc2ccccc2)[C@@H](CC(C)C)C(=O)OP(=O)(O)Cl)cc1
InChIInChI=1S/C20H25ClNO6P/c1-15(2)13-19(20(23)28-29(21,24)25)22(17-9-11-18(26-3)12-10-17)27-14-16-7-5-4-6-8-16/h4-12,15,19H,13-14H2,1-3H3,(H,24,25)/t19-/m0/s1
InChIKeyJZOMLTXGXJHLIW-IBGZPJMESA-N
XLogP4.93
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.85
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid 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

chloro-[(2S)-2-(N-ethoxy-4-methoxyanilino)pentanoyl]oxyphosphinic acid
CID 88548354
chloro-[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)-2-phenylmethoxyacetyl]oxyphosphinic acid
CID 88548285
chloro-[(2R)-2-(phenylmethoxyamino)propanoyl]oxyphosphinic acid
CID 87646166
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate;methoxyphosphonamidic acid
CID 88548256
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)-3-methylbutanoate;methoxyphosphonamidic acid
CID 88548211
chloro-[(2S)-2-(2-phenylethoxyamino)propanoyl]oxyphosphinic acid
CID 20598733
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
benzyl (2S)-2-(N-phosphonooxyanilino)propanoate
CID 174867908
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
(4-methoxyphenyl)methyl (2S)-2-amino-4-methylpentanoate
CID 61303711
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)-N-hydroxycarbamate
CID 174607780
[(3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (2S)-2-(4-methoxy-N-phenylmethoxyanilino)propanoate
CID 88548257

Frequently Asked Questions

What is the IUPAC name of chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid?
The IUPAC name of chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid (CID 88548153) is chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid.
What is the SMILES notation for chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid?
The canonical SMILES for chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid is COc1ccc(N(OCc2ccccc2)[C@@H](CC(C)C)C(=O)OP(=O)(O)Cl)cc1.
What is the InChIKey of chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid?
The InChIKey is JZOMLTXGXJHLIW-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25ClNO6P/c1-15(2)13-19(20(23)28-29(21,24)25)22(17-9-11-18(26-3)12-10-17)27-14-16-7-5-4-6-8-16/h4-12,15,19H,13-14H2,1-3H3,(H,24,25)/t19-/m0/s1.
What are the key properties of chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid?
chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid has a molecular weight of 441.85 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(2S)-2-(4-methoxy-N-phenylmethoxyanilino)-4-methylpentanoyl]oxyphosphinic acid is sourced from PubChem (CID 88548153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).