benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate

C22H28NO4P — CID 54534773

IUPACbenzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate
SMILESCOC(Cc1ccc(N)cc1)(P=O)C(CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28NO4P/c1-16(2)13-20(21(24)27-15-18-7-5-4-6-8-18)22(26-3,28-25)14-17-9-11-19(23)12-10-17/h4-12,16,20H,13-15,23H2,1-3H3
InChIKeyIZNQGQRUXXFDEZ-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.85
Rot. Bonds10

About benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate

benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate (PubChem CID 54534773) has the molecular formula C22H28NO4P and a molecular weight of 401.44 g/mol. Its IUPAC name is benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate
PubChem CID54534773
Molecular FormulaC22H28NO4P
Molecular Weight401.44 g/mol
Exact Mass401.18
IUPAC Namebenzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate
SMILESCOC(Cc1ccc(N)cc1)(P=O)C(CC(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28NO4P/c1-16(2)13-20(21(24)27-15-18-7-5-4-6-8-18)22(26-3,28-25)14-17-9-11-19(23)12-10-17/h4-12,16,20H,13-15,23H2,1-3H3
InChIKeyIZNQGQRUXXFDEZ-UHFFFAOYSA-N
XLogP4.85
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-tert-butyl-4-methylpentanoate
CID 54399323
[1-[4-(1,3-dioxoisoindol-2-yl)phenyl]-2-methoxy-5-methyl-3-phenylmethoxycarbonylhexan-2-yl]-oxophosphanium
CID 173263762
4-methyl-2-(1-oxo-1-phenylmethoxypropan-2-yl)pentanoic acid
CID 19087579
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
2-(4-aminophenyl)ethoxy-(4-methyl-2-phenylmethoxycarbonylpentyl)-oxophosphanium
CID 57109679
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
benzyl 2-amino-3,5-dimethylhexanoate
CID 174483486
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
1-O,1-O,1-O-tribenzyl 2-O-tert-butyl (2R)-4-methylpentane-1,1,1,2-tetracarboxylate
CID 151930910
benzyl (2S)-2-aminopropanoate
CID 726858
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
benzyl (2R)-4-methyl-2-(trifluoromethylsulfonyl)pentanoate
CID 22851309

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate?
The IUPAC name of benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate (CID 54534773) is benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate.
What is the SMILES notation for benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate?
The canonical SMILES for benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate is COC(Cc1ccc(N)cc1)(P=O)C(CC(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate?
The InChIKey is IZNQGQRUXXFDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO4P/c1-16(2)13-20(21(24)27-15-18-7-5-4-6-8-18)22(26-3,28-25)14-17-9-11-19(23)12-10-17/h4-12,16,20H,13-15,23H2,1-3H3.
What are the key properties of benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate?
benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate has a molecular weight of 401.44 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(4-aminophenyl)-1-methoxy-1-phosphorosoethyl]-4-methylpentanoate is sourced from PubChem (CID 54534773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).