(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid

C18H18N2O5 — CID 7728615

IUPAC(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
SMILESCc1cccc(C[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O)c1
InChIInChI=1S/C18H18N2O5/c1-12-3-2-4-13(9-12)10-14(18(22)23)11-17(21)19-15-5-7-16(8-6-15)20(24)25/h2-9,14H,10-11H2,1H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyXZDLOWSUFHTFDL-CQSZACIVSA-N
MW342.35 g/mol
LogP3.18
Rot. Bonds7

About (2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid

(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid (PubChem CID 7728615) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
PubChem CID7728615
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
SMILESCc1cccc(C[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O)c1
InChIInChI=1S/C18H18N2O5/c1-12-3-2-4-13(9-12)10-14(18(22)23)11-17(21)19-15-5-7-16(8-6-15)20(24)25/h2-9,14H,10-11H2,1H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyXZDLOWSUFHTFDL-CQSZACIVSA-N
XLogP3.18
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 3874172
(3R)-3-[(3-methoxyphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid
CID 7329545
2-[[(2-methoxy-5-nitrobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242856
(2R)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592230
(2S)-2-[2-(3-methylanilino)ethylazaniumyl]-4-(4-nitroanilino)-4-oxobutanoate
CID 7592228
2-[(3-methylphenyl)methyl]-3-[3-(4-nitropyrazol-1-yl)propanoylamino]propanoic acid
CID 119243383
ethyl 2-benzyl-3-[(4-nitrophenyl)carbamoylamino]propanoate
CID 60612325
disodium;2-[(3-methylphenyl)methyl]butanedioate
CID 168862255
N-(3-methylphenyl)-2-[4-[(4-nitrophenyl)methylamino]phenyl]acetamide
CID 42852606
2-(benzylamino)-N-(4-nitrophenyl)acetamide
CID 2985655
(2S)-2-benzyl-4-(2,5-dimethylanilino)-4-oxobutanoic acid
CID 683517
2-[[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243227

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
The IUPAC name of (2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid (CID 7728615) is (2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid is Cc1cccc(C[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2)C(=O)O)c1.
What is the InChIKey of (2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
The InChIKey is XZDLOWSUFHTFDL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-12-3-2-4-13(9-12)10-14(18(22)23)11-17(21)19-15-5-7-16(8-6-15)20(24)25/h2-9,14H,10-11H2,1H3,(H,19,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid?
(2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid has a molecular weight of 342.35 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylphenyl)methyl]-4-(4-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 7728615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).