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

C20H20N2O7 — CID 46829155

IUPACmethyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O7/c1-28-20(25)16(11-14-7-3-2-4-8-14)21-18(23)13-29-19(24)12-15-9-5-6-10-17(15)22(26)27/h2-10,16H,11-13H2,1H3,(H,21,23)
InChIKeyYFGMEOGELCAFAH-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.58
Rot. Bonds9

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

methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate (PubChem CID 46829155) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
PubChem CID46829155
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Namemethyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O7/c1-28-20(25)16(11-14-7-3-2-4-8-14)21-18(23)13-29-19(24)12-15-9-5-6-10-17(15)22(26)27/h2-10,16H,11-13H2,1H3,(H,21,23)
InChIKeyYFGMEOGELCAFAH-UHFFFAOYSA-N
XLogP1.58
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2-nitrophenyl)acetate
CID 7832920
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 2479585
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339946
methyl (2R)-2-[[2-(4-methoxy-2-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9338767
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 8587328
methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 4808824
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 55398862
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] cyclohexanecarboxylate
CID 9017205
methyl 2-(2-nitrophenyl)acetate
CID 520464
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl] 2-(2-nitrophenyl)acetate
CID 9344318
methyl (2R)-2-[[2-[(2R)-2-benzamidopropanoyl]oxyacetyl]amino]-3-phenylpropanoate
CID 39968914

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate (CID 46829155) is methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)COC(=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate?
The InChIKey is YFGMEOGELCAFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-28-20(25)16(11-14-7-3-2-4-8-14)21-18(23)13-29-19(24)12-15-9-5-6-10-17(15)22(26)27/h2-10,16H,11-13H2,1H3,(H,21,23).
What are the key properties of methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate has a molecular weight of 400.39 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 46829155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).