[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

C20H20N2O7 — CID 9339946

IUPAC[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O7/c1-13-8-9-15(11-17(13)22(26)27)19(24)29-12-18(23)21-16(20(25)28-2)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyXURYJXFSEAYABV-INIZCTEOSA-N
MW400.39 g/mol
LogP1.96
Rot. Bonds8

About [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate

[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (PubChem CID 9339946) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
PubChem CID9339946
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C20H20N2O7/c1-13-8-9-15(11-17(13)22(26)27)19(24)29-12-18(23)21-16(20(25)28-2)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3,(H,21,23)/t16-/m0/s1
InChIKeyXURYJXFSEAYABV-INIZCTEOSA-N
XLogP1.96
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.96
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-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 55397477
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 8708447
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methylbenzoate
CID 55397418
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694494
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018457
methyl 2-[[2-[2-(2-nitrophenyl)acetyl]oxyacetyl]amino]-3-phenylpropanoate
CID 46829155
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-methyl-3-nitrobenzoate
CID 2628466
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 55397267
methyl 2-[(4-methylsulfanyl-3-nitrobenzoyl)amino]-3-phenylpropanoate
CID 4808824
[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 8644482
[2-oxo-2-(propan-2-ylamino)ethyl] 4-(benzylamino)-3-nitrobenzoate
CID 7405736
[2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 55424458

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The IUPAC name of [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate (CID 9339946) is [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The canonical SMILES for [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)COC(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
The InChIKey is XURYJXFSEAYABV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-13-8-9-15(11-17(13)22(26)27)19(24)29-12-18(23)21-16(20(25)28-2)10-14-6-4-3-5-7-14/h3-9,11,16H,10,12H2,1-2H3,(H,21,23)/t16-/m0/s1.
What are the key properties of [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate?
[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate has a molecular weight of 400.39 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate is sourced from PubChem (CID 9339946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).