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

C21H24N2O4 — CID 51152582

IUPAC(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(=O)Nc1ccc(OC(=O)C(NC(=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H24N2O4/c1-14(2)20(23-19(25)13-16-7-5-4-6-8-16)21(26)27-18-11-9-17(10-12-18)22-15(3)24/h4-12,14,20H,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyGZMGLZAJEDDBPT-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.93
Rot. Bonds7

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

(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate (PubChem CID 51152582) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate.

Molecular Properties

Compound Name(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
PubChem CID51152582
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate
SMILESCC(=O)Nc1ccc(OC(=O)C(NC(=O)Cc2ccccc2)C(C)C)cc1
InChIInChI=1S/C21H24N2O4/c1-14(2)20(23-19(25)13-16-7-5-4-6-8-16)21(26)27-18-11-9-17(10-12-18)22-15(3)24/h4-12,14,20H,13H2,1-3H3,(H,22,24)(H,23,25)
InChIKeyGZMGLZAJEDDBPT-UHFFFAOYSA-N
XLogP2.93
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-acetamidophenyl) 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

ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55324482
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848337
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564062
cyanomethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903357
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573183
[2-[4-(difluoromethylsulfonyl)anilino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 55935902
[2-(carbamoylamino)-2-oxoethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573092
phenyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 9138862
(4-acetamidophenyl) (2S)-2-amino-3-methylbutanoate;hydrochloride
CID 56673393
(4-bromophenyl)methyl (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848053

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The IUPAC name of (4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate (CID 51152582) is (4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate.
What is the SMILES notation for (4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The canonical SMILES for (4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate is CC(=O)Nc1ccc(OC(=O)C(NC(=O)Cc2ccccc2)C(C)C)cc1.
What is the InChIKey of (4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
The InChIKey is GZMGLZAJEDDBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14(2)20(23-19(25)13-16-7-5-4-6-8-16)21(26)27-18-11-9-17(10-12-18)22-15(3)24/h4-12,14,20H,13H2,1-3H3,(H,22,24)(H,23,25).
What are the key properties of (4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate?
(4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate has a molecular weight of 368.43 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 3-methyl-2-[(2-phenylacetyl)amino]butanoate is sourced from PubChem (CID 51152582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).