benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate

C25H27NO4 — CID 165124818

IUPACbenzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
SMILESCCOc1cccc(OC[C@H](N)Cc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO4/c1-2-28-22-14-9-15-23(29-18-21(26)16-19-10-5-3-6-11-19)24(22)25(27)30-17-20-12-7-4-8-13-20/h3-15,21H,2,16-18,26H2,1H3/t21-/m1/s1
InChIKeyKHEUXDVVAVXOBF-OAQYLSRUSA-N
MW405.49 g/mol
LogP4.39
Rot. Bonds10

About benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate

benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate (PubChem CID 165124818) has the molecular formula C25H27NO4 and a molecular weight of 405.49 g/mol. Its IUPAC name is benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate.

Molecular Properties

Compound Namebenzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
PubChem CID165124818
Molecular FormulaC25H27NO4
Molecular Weight405.49 g/mol
Exact Mass405.19
IUPAC Namebenzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
SMILESCCOc1cccc(OC[C@H](N)Cc2ccccc2)c1C(=O)OCc1ccccc1
InChIInChI=1S/C25H27NO4/c1-2-28-22-14-9-15-23(29-18-21(26)16-19-10-5-3-6-11-19)24(22)25(27)30-17-20-12-7-4-8-13-20/h3-15,21H,2,16-18,26H2,1H3/t21-/m1/s1
InChIKeyKHEUXDVVAVXOBF-OAQYLSRUSA-N
XLogP4.39
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate 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

benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-(trifluoromethoxy)benzoate
CID 165124975
benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
CID 175481443
benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 175481446
ethyl 2-methyl-6-phenylmethoxybenzoate
CID 67461909
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-methylisoquinoline-5-carboxylate;dihydrochloride
CID 177314615
benzyl 2-amino-3-(4-ethoxyphenyl)propanoate
CID 19804808
pyridin-3-ylmethyl 2-amino-6-ethoxybenzoate
CID 81413651
benzyl 6-[(2R)-2-amino-3-(6-methoxy-2-pyridinyl)propoxy]-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 171085085
methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate
CID 175481355
5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
CID 175774251
6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid
CID 174203993
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate?
The IUPAC name of benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate (CID 165124818) is benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate.
What is the SMILES notation for benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate?
The canonical SMILES for benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate is CCOc1cccc(OC[C@H](N)Cc2ccccc2)c1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate?
The InChIKey is KHEUXDVVAVXOBF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27NO4/c1-2-28-22-14-9-15-23(29-18-21(26)16-19-10-5-3-6-11-19)24(22)25(27)30-17-20-12-7-4-8-13-20/h3-15,21H,2,16-18,26H2,1H3/t21-/m1/s1.
What are the key properties of benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate?
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate has a molecular weight of 405.49 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate is sourced from PubChem (CID 165124818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).