(2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate

C20H22N2O9S — CID 174724914

IUPAC(2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)OCc2ccccc2)cc1N(COS(=O)O)CC(N)=O
InChIInChI=1S/C20H22N2O9S/c1-28-17-8-7-15(9-16(17)22(10-18(21)23)13-31-32(26)27)20(25)30-12-19(24)29-11-14-5-3-2-4-6-14/h2-9H,10-13H2,1H3,(H2,21,23)(H,26,27)
InChIKeyNIFXRBKHTMXFKY-UHFFFAOYSA-N
MW466.47 g/mol
LogP1.00
Rot. Bonds12

About (2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate

(2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate (PubChem CID 174724914) has the molecular formula C20H22N2O9S and a molecular weight of 466.47 g/mol. Its IUPAC name is (2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate.

Molecular Properties

Compound Name(2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate
PubChem CID174724914
Molecular FormulaC20H22N2O9S
Molecular Weight466.47 g/mol
Exact Mass466.10
IUPAC Name(2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)OCc2ccccc2)cc1N(COS(=O)O)CC(N)=O
InChIInChI=1S/C20H22N2O9S/c1-28-17-8-7-15(9-16(17)22(10-18(21)23)13-31-32(26)27)20(25)30-12-19(24)29-11-14-5-3-2-4-6-14/h2-9H,10-13H2,1H3,(H2,21,23)(H,26,27)
InChIKeyNIFXRBKHTMXFKY-UHFFFAOYSA-N
XLogP1.00
TPSA154.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.47
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-methoxy-3-(2-methoxy-2-oxoethoxy)benzoate
CID 52644904
(2-oxo-2-propan-2-yloxyethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 55441877
(2-oxo-2-phenylmethoxyethyl) 4-methoxy-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]benzoate
CID 89455589
[[4-(2-oxo-2-phenylmethoxyethoxy)carbonylphenyl]methylamino]methyl sulfite
CID 174724898
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 8694017
(2-oxo-2-phenylmethoxyethyl) 2-methoxyacetate
CID 20645227
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
benzyl 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722340
(2-anilino-2-oxoethyl) 3-methoxy-4-phenylmethoxybenzoate
CID 7196850
[2-oxo-2-(propan-2-ylamino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 55306280
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate?
The IUPAC name of (2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate (CID 174724914) is (2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate.
What is the SMILES notation for (2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate?
The canonical SMILES for (2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)OCc2ccccc2)cc1N(COS(=O)O)CC(N)=O.
What is the InChIKey of (2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate?
The InChIKey is NIFXRBKHTMXFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O9S/c1-28-17-8-7-15(9-16(17)22(10-18(21)23)13-31-32(26)27)20(25)30-12-19(24)29-11-14-5-3-2-4-6-14/h2-9H,10-13H2,1H3,(H2,21,23)(H,26,27).
What are the key properties of (2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate?
(2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate has a molecular weight of 466.47 g/mol, XLogP of 1.00, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenylmethoxyethyl) 3-[(2-amino-2-oxoethyl)-(sulfinooxymethyl)amino]-4-methoxybenzoate is sourced from PubChem (CID 174724914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).