3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid

C19H20N2O7 — CID 120700763

IUPAC3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESCOc1cc(OCC(=O)NCC(C)(C(=O)O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O7/c1-19(18(23)24,13-6-4-3-5-7-13)12-20-17(22)11-28-14-8-9-15(21(25)26)16(10-14)27-2/h3-10H,11-12H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyMOANEJCPJKPLJF-UHFFFAOYSA-N
MW388.38 g/mol
LogP2.14
Rot. Bonds9

About 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid

3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid (PubChem CID 120700763) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
PubChem CID120700763
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
SMILESCOc1cc(OCC(=O)NCC(C)(C(=O)O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O7/c1-19(18(23)24,13-6-4-3-5-7-13)12-20-17(22)11-28-14-8-9-15(21(25)26)16(10-14)27-2/h3-10H,11-12H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyMOANEJCPJKPLJF-UHFFFAOYSA-N
XLogP2.14
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 52.14
H-Bond Donors ≤ 52
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'}

Analyze 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methylpropanoic acid
CID 119187912
2-(3-methoxy-4-nitrophenoxy)-N-(2-phenylethyl)acetamide
CID 48845561
3-[[2-(4-ethoxyphenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid
CID 120700980
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
2-(3-methoxy-4-nitrophenoxy)-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 48850427
N-(3-aminopropyl)-2-(3-methoxy-4-nitrophenoxy)acetamide
CID 119406208
2,2-dimethyl-3-[[2-(2-nitrophenoxy)acetyl]amino]propanoic acid
CID 115427230
2-(3-methoxy-4-nitrophenoxy)-N-(2-methylphenyl)acetamide
CID 30156679
2-(3-methoxy-4-nitrophenoxy)-N-(2-phenoxyphenyl)acetamide
CID 48846843
2-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]propanoic acid
CID 119225842
2-(3-methoxy-4-nitrophenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 95164929
2-(3-methoxy-4-nitrophenoxy)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119534991

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid (CID 120700763) is 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid is COc1cc(OCC(=O)NCC(C)(C(=O)O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid?
The InChIKey is MOANEJCPJKPLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-19(18(23)24,13-6-4-3-5-7-13)12-20-17(22)11-28-14-8-9-15(21(25)26)16(10-14)27-2/h3-10H,11-12H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid?
3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid has a molecular weight of 388.38 g/mol, XLogP of 2.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]-2-methyl-2-phenylpropanoic acid is sourced from PubChem (CID 120700763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).