methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate

C18H18N2O6 — CID 8587328

IUPACmethyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-25-18(22)16(10-13-6-3-2-4-7-13)19-17(21)12-26-15-9-5-8-14(11-15)20(23)24/h2-9,11,16H,10,12H2,1H3,(H,19,21)/t16-/m1/s1
InChIKeyJPPNWHLCNLTKAC-MRXNPFEDSA-N
MW358.35 g/mol
LogP1.87
Rot. Bonds8

About methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate

methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate (PubChem CID 8587328) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
PubChem CID8587328
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Namemethyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N2O6/c1-25-18(22)16(10-13-6-3-2-4-7-13)19-17(21)12-26-15-9-5-8-14(11-15)20(23)24/h2-9,11,16H,10,12H2,1H3,(H,19,21)/t16-/m1/s1
InChIKeyJPPNWHLCNLTKAC-MRXNPFEDSA-N
XLogP1.87
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-nitrophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7865569
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
methyl (2R)-2-[[2-(4-methoxy-2-nitrophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9338767
(2S)-2-[[2-(3-nitrophenoxy)acetyl]amino]hexanoic acid
CID 120615208
methyl 2-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177937
methyl (2R)-2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-3-phenylpropanoate
CID 9229576
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-nitrophenoxy)phenyl]propanoate
CID 15422333
(2S)-2-methoxy-3-[4-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethoxy]phenyl]propanoic acid
CID 58646642
methyl 2-[[2-(2-methoxyphenoxy)acetyl]amino]-3-phenylpropanoate
CID 17177933
ethyl 3-(3-nitrophenyl)-2-(3-phenylpropanoylamino)propanoate
CID 70017496
methyl (2S)-2-[(2-chloro-4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 18104474

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate (CID 8587328) is methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate?
The InChIKey is JPPNWHLCNLTKAC-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-25-18(22)16(10-13-6-3-2-4-7-13)19-17(21)12-26-15-9-5-8-14(11-15)20(23)24/h2-9,11,16H,10,12H2,1H3,(H,19,21)/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate has a molecular weight of 358.35 g/mol, XLogP of 1.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-(3-nitrophenoxy)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 8587328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).