(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate

C20H22N2O5 — CID 78765354

IUPAC(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O5/c1-14(2)19(21-18(23)12-15-6-4-3-5-7-15)20(24)27-13-16-8-10-17(11-9-16)22(25)26/h3-11,14,19H,12-13H2,1-2H3,(H,21,23)
InChIKeyXEULMFCLZLLNNT-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.02
Rot. Bonds8

About (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate

(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 78765354) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID78765354
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(C)C(NC(=O)Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O5/c1-14(2)19(21-18(23)12-15-6-4-3-5-7-15)20(24)27-13-16-8-10-17(11-9-16)22(25)26/h3-11,14,19H,12-13H2,1-2H3,(H,21,23)
InChIKeyXEULMFCLZLLNNT-UHFFFAOYSA-N
XLogP3.02
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
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'}

Analyze (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate 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

(4-nitrophenyl)methyl (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617131
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053
[4-(trifluoromethyl)phenyl]methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42921228
(4-nitrophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842104
ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
(3-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573218
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
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
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324312

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 78765354) is (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(C)C(NC(=O)Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is XEULMFCLZLLNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-14(2)19(21-18(23)12-15-6-4-3-5-7-15)20(24)27-13-16-8-10-17(11-9-16)22(25)26/h3-11,14,19H,12-13H2,1-2H3,(H,21,23).
What are the key properties of (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 370.41 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 78765354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).