methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate

C21H21NO7 — CID 9197807

IUPACmethyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)COc1ccccc1C=O
InChIInChI=1S/C21H21NO7/c1-27-21(26)17(11-15-7-3-2-4-8-15)22-19(24)13-29-20(25)14-28-18-10-6-5-9-16(18)12-23/h2-10,12,17H,11,13-14H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyOMLKSIRVUXAPMP-KRWDZBQOSA-N
MW399.40 g/mol
LogP1.32
Rot. Bonds10

About methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate (PubChem CID 9197807) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate
PubChem CID9197807
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Namemethyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)COc1ccccc1C=O
InChIInChI=1S/C21H21NO7/c1-27-21(26)17(11-15-7-3-2-4-8-15)22-19(24)13-29-20(25)14-28-18-10-6-5-9-16(18)12-23/h2-10,12,17H,11,13-14H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeyOMLKSIRVUXAPMP-KRWDZBQOSA-N
XLogP1.32
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
methyl (2S)-2-[[2-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 9289122
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397412
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(2-fluorophenoxy)acetate
CID 9140307
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 9197744
methyl 2-(2-formylphenoxy)acetate
CID 5151625
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] 2-(2-formylphenoxy)acetate
CID 8608475
methyl 2-[[2-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46607100
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 9197641
1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015550
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 55424458
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-(2-formylphenoxy)acetate
CID 8609898

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate (CID 9197807) is methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)COc1ccccc1C=O.
What is the InChIKey of methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate?
The InChIKey is OMLKSIRVUXAPMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21NO7/c1-27-21(26)17(11-15-7-3-2-4-8-15)22-19(24)13-29-20(25)14-28-18-10-6-5-9-16(18)12-23/h2-10,12,17H,11,13-14H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate has a molecular weight of 399.40 g/mol, XLogP of 1.32, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[2-(2-formylphenoxy)acetyl]oxyacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 9197807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).