(3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid

C18H18N2O6 — CID 7329545

IUPAC(3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
SMILESCOc1cccc(C[C@H](CC(=O)O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O6/c1-26-16-4-2-3-12(10-16)9-13(11-17(21)22)18(23)19-14-5-7-15(8-6-14)20(24)25/h2-8,10,13H,9,11H2,1H3,(H,19,23)(H,21,22)/t13-/m1/s1
InChIKeyFXRWMBSQYFXQPG-CYBMUJFWSA-N
MW358.35 g/mol
LogP2.88
Rot. Bonds8

About (3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid

(3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid (PubChem CID 7329545) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
PubChem CID7329545
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
SMILESCOc1cccc(C[C@H](CC(=O)O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C18H18N2O6/c1-26-16-4-2-3-12(10-16)9-13(11-17(21)22)18(23)19-14-5-7-15(8-6-14)20(24)25/h2-8,10,13H,9,11H2,1H3,(H,19,23)(H,21,22)/t13-/m1/s1
InChIKeyFXRWMBSQYFXQPG-CYBMUJFWSA-N
XLogP2.88
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.88
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

(3-methoxyphenyl)methyl N-(4-nitrophenyl)carbamate
CID 118367349
(3R)-3-benzyl-4-(4-methoxyanilino)-4-oxobutanoate
CID 6936206
(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7728615
4-anilino-3-benzyl-4-oxobutanoic acid
CID 2909283
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
2-(3-methoxyphenoxy)-3-(3-nitrophenyl)propanoic acid
CID 133241275
(3R)-3-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7446194
4-[[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 7408160
(2S)-2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)propanamide
CID 2656706
(3S)-3-amino-4-(4-nitroanilino)-4-oxobutanoic acid
CID 22859396
(4-nitrophenyl) N-[(3-methoxyphenyl)methyl]carbamate
CID 118367352
[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]azanium
CID 7408125

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid (CID 7329545) is (3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid is COc1cccc(C[C@H](CC(=O)O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
The InChIKey is FXRWMBSQYFXQPG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-26-16-4-2-3-12(10-16)9-13(11-17(21)22)18(23)19-14-5-7-15(8-6-14)20(24)25/h2-8,10,13H,9,11H2,1H3,(H,19,23)(H,21,22)/t13-/m1/s1.
What are the key properties of (3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
(3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid has a molecular weight of 358.35 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7329545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).