S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C20H25N2O6PS — CID 126525314

IUPACS-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25N2O6PS/c1-20(2,3)19(23)30-14-13-27-29(26,21-15-16-7-5-4-6-8-16)28-18-11-9-17(10-12-18)22(24)25/h4-12H,13-15H2,1-3H3,(H,21,26)
InChIKeyWCWNCIGGXSXRCE-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.19
Rot. Bonds10

About S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 126525314) has the molecular formula C20H25N2O6PS and a molecular weight of 452.47 g/mol. Its IUPAC name is S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

Compound NameS-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
PubChem CID126525314
Molecular FormulaC20H25N2O6PS
Molecular Weight452.47 g/mol
Exact Mass452.12
IUPAC NameS-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
SMILESCC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H25N2O6PS/c1-20(2,3)19(23)30-14-13-27-29(26,21-15-16-7-5-4-6-8-16)28-18-11-9-17(10-12-18)22(24)25/h4-12H,13-15H2,1-3H3,(H,21,26)
InChIKeyWCWNCIGGXSXRCE-UHFFFAOYSA-N
XLogP5.19
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688295
(benzylamino)-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]-hydroxy-(4-nitrophenoxy)phosphanium;ethylbenzene;S-(2-hydroxyethyl) 2,2-dimethylpropanethioate;methane;(4-nitrophenyl) formate
CID 159688118
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
2,4-dimethyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]pentanoic acid
CID 121304000
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride
CID 159628951
ethyl 2-[[ethoxy-(4-nitrophenoxy)phosphoryl]amino]-2-methylpropanoate
CID 138655609
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
2-(dimethylamino)ethyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175315294
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769

Frequently Asked Questions

What is the IUPAC name of S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The IUPAC name of S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 126525314) is S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate.
What is the SMILES notation for S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The canonical SMILES for S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is CC(C)(C)C(=O)SCCOP(=O)(NCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
The InChIKey is WCWNCIGGXSXRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N2O6PS/c1-20(2,3)19(23)30-14-13-27-29(26,21-15-16-7-5-4-6-8-16)28-18-11-9-17(10-12-18)22(24)25/h4-12H,13-15H2,1-3H3,(H,21,26).
What are the key properties of S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate?
S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 452.47 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[(benzylamino)-(4-nitrophenoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 126525314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).