2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

C19H20N2O6 — CID 119242856

IUPAC2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCC(Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C19H20N2O6/c1-12-4-3-5-13(8-12)9-14(19(23)24)11-20-18(22)16-10-15(21(25)26)6-7-17(16)27-2/h3-8,10,14H,9,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyITPRRNURDIDNEH-UHFFFAOYSA-N
MW372.38 g/mol
LogP2.59
Rot. Bonds8

About 2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid

2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 119242856) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is 2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID119242856
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Name2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCC(Cc1cccc(C)c1)C(=O)O
InChIInChI=1S/C19H20N2O6/c1-12-4-3-5-13(8-12)9-14(19(23)24)11-20-18(22)16-10-15(21(25)26)6-7-17(16)27-2/h3-8,10,14H,9,11H2,1-2H3,(H,20,22)(H,23,24)
InChIKeyITPRRNURDIDNEH-UHFFFAOYSA-N
XLogP2.59
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277
2-[[(4-methoxy-3-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243335
2-methoxy-3-[(2-methoxy-5-nitrobenzoyl)amino]propanoic acid
CID 106107789
2-[[(2-methoxy-4-nitrobenzoyl)amino]methyl]butanoic acid
CID 104783302
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
N-(2-hydroxypentyl)-2-methoxy-5-nitrobenzamide
CID 115700529
2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243227
2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119243383
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-methoxy-5-nitrobenzamide
CID 51219587
N-[(2R)-2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methoxy-5-nitrobenzamide
CID 25480247
(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7728615
methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 119778002

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 119242856) is 2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is COc1ccc([N+](=O)[O-])cc1C(=O)NCC(Cc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is ITPRRNURDIDNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12-4-3-5-13(8-12)9-14(19(23)24)11-20-18(22)16-10-15(21(25)26)6-7-17(16)27-2/h3-8,10,14H,9,11H2,1-2H3,(H,20,22)(H,23,24).
What are the key properties of 2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 372.38 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 119242856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).