methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate

C22H27NO4 — CID 3339339

IUPACmethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)17-10-12-18(13-11-17)27-15-20(24)23-19(21(25)26-4)14-16-8-6-5-7-9-16/h5-13,19H,14-15H2,1-4H3,(H,23,24)
InChIKeyUYJHKEGYHXDGEM-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.26
Rot. Bonds7

About methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate

methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate (PubChem CID 3339339) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate
PubChem CID3339339
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namemethyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H27NO4/c1-22(2,3)17-10-12-18(13-11-17)27-15-20(24)23-19(21(25)26-4)14-16-8-6-5-7-9-16/h5-13,19H,14-15H2,1-4H3,(H,23,24)
InChIKeyUYJHKEGYHXDGEM-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate 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

KH064
CID 446400
Acetyl-DL-phenylalanine beta-naphthyl ester
CID 98192
N-[(2s,3r)-3-Amino-2-Hydroxy-4-(4-Methoxyphenyl)butanoyl]-L-Leucine
CID 12945733
N-{(2s,3r)-3-Amino-4-[4-(Benzyloxy)phenyl]-2-Hydroxybutanoyl}-L-Leucine
CID 50919282
1-(3,3-Dimethyl-2-oxo-butyryl)-piperidine-2-carboxylic acid 4-(4-methoxy-phenyl)-butyl ester
CID 15380476
N-methyl-2-oxo-8-(4-phenylphenoxy)octanamide
CID 44341043
2-acetamido-3-(4-methoxyphenyl)propanoic Acid
CID 3394278
Paecilodepsipeptide A
CID 16216414
GW-559090
CID 9809516
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
2-(4-ethylphenoxy)-N-(2-phenylethyl)acetamide
CID 673837
O-benzyl-N-(carboxycarbonyl)-D-tyrosine
CID 44820611

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate (CID 3339339) is methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)COc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate?
The InChIKey is UYJHKEGYHXDGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-22(2,3)17-10-12-18(13-11-17)27-15-20(24)23-19(21(25)26-4)14-16-8-6-5-7-9-16/h5-13,19H,14-15H2,1-4H3,(H,23,24).
What are the key properties of methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate has a molecular weight of 369.46 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 3339339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).