(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate

C18H18N2O6 — CID 8842104

IUPAC(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c1-13(19-17(21)12-25-16-5-3-2-4-6-16)18(22)26-11-14-7-9-15(10-8-14)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyCHRHQVDKZZLINI-ZDUSSCGKSA-N
MW358.35 g/mol
LogP2.22
Rot. Bonds8

About (4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate

(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate (PubChem CID 8842104) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
PubChem CID8842104
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H18N2O6/c1-13(19-17(21)12-25-16-5-3-2-4-6-16)18(22)26-11-14-7-9-15(10-8-14)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m0/s1
InChIKeyCHRHQVDKZZLINI-ZDUSSCGKSA-N
XLogP2.22
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 ≤ 52.22
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

(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
2-(4-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2632338
2-(4-nitrophenoxy)-N-phenylmethoxyacetamide
CID 41248168
(2R,3R)-1-[3-hydroxy-1-[(4-nitrophenyl)methoxy]-1-oxobutan-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-carboxylic acid
CID 70598736
N-[2-(4-nitrophenyl)ethyl]-2-phenoxyacetamide
CID 19166772
benzyl (2S)-2-[[(2R)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
CID 10992642
benzyl (2S)-2-[[(2S)-2-amino-2-methyl-3-(4-nitrophenyl)propanoyl]amino]propanoate
CID 101107060
N'-[2-(4-nitrophenoxy)acetyl]-2-phenylacetohydrazide
CID 922307
1-[3-methyl-1-[(4-nitrophenyl)methoxy]-1-oxobut-3-en-2-yl]-4-oxo-3-[(2-phenoxyacetyl)amino]azetidine-2-sulfinic acid
CID 13071358
N-butan-2-yl-2-(4-nitrophenoxy)acetamide
CID 4810367
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(4-nitrophenoxy)acetate
CID 7770587

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The IUPAC name of (4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate (CID 8842104) is (4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The canonical SMILES for (4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate is C[C@H](NC(=O)COc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The InChIKey is CHRHQVDKZZLINI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-13(19-17(21)12-25-16-5-3-2-4-6-16)18(22)26-11-14-7-9-15(10-8-14)20(23)24/h2-10,13H,11-12H2,1H3,(H,19,21)/t13-/m0/s1.
What are the key properties of (4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate has a molecular weight of 358.35 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate is sourced from PubChem (CID 8842104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).