benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane

C25H30N2O2 — CID 153352746

IUPACbenzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane
SMILESCC.Cc1cccc(C)c1-c1cncc([C@H](N)CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H24N2O2.C2H6/c1-16-7-6-8-17(2)23(16)20-11-19(13-25-14-20)21(24)12-22(26)27-15-18-9-4-3-5-10-18;1-2/h3-11,13-14,21H,12,15,24H2,1-2H3;1-2H3/t21-;/m1./s1
InChIKeyDQBOFVBQEJDCOZ-ZMBIFBSDSA-N
MW390.53 g/mol
LogP5.52
Rot. Bonds6

About benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane

benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane (PubChem CID 153352746) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane.

Molecular Properties

Compound Namebenzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane
PubChem CID153352746
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Namebenzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane
SMILESCC.Cc1cccc(C)c1-c1cncc([C@H](N)CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C23H24N2O2.C2H6/c1-16-7-6-8-17(2)23(16)20-11-19(13-25-14-20)21(24)12-22(26)27-15-18-9-4-3-5-10-18;1-2/h3-11,13-14,21H,12,15,24H2,1-2H3;1-2H3/t21-;/m1./s1
InChIKeyDQBOFVBQEJDCOZ-ZMBIFBSDSA-N
XLogP5.52
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane 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

(3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 139580030
methyl 3-amino-3-[5-(3,5-dimethyl-4-pyridinyl)-3-pyridinyl]propanoate
CID 175085515
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
ethyl 3-amino-3-[3-(2,6-dimethylphenyl)-5-methylphenyl]propanoate
CID 175002644
methyl 2-[5-(2,6-dimethylphenyl)-3-pyridinyl]acetate
CID 143365947
ethyl (3S)-3-amino-3-(3-phenylphenyl)propanoate
CID 140935655
(3S)-3-amino-3-[3-(2,6-dimethylphenyl)-5-fluorophenyl]propanoic acid
CID 135366884
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl 4-amino-3-methylpentanoate
CID 174893438
3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[methyl-[2-(2-oxo-1-pyridinyl)acetyl]amino]propanoic acid;ethane
CID 156728763
3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(4-methyl-2-oxo-1-pyridinyl)acetyl]amino]propanoic acid
CID 163260414
benzyl (3S)-3-aminopentanoate
CID 89472657

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane?
The IUPAC name of benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane (CID 153352746) is benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane.
What is the SMILES notation for benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane?
The canonical SMILES for benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane is CC.Cc1cccc(C)c1-c1cncc([C@H](N)CC(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane?
The InChIKey is DQBOFVBQEJDCOZ-ZMBIFBSDSA-N. The full InChI is InChI=1S/C23H24N2O2.C2H6/c1-16-7-6-8-17(2)23(16)20-11-19(13-25-14-20)21(24)12-22(26)27-15-18-9-4-3-5-10-18;1-2/h3-11,13-14,21H,12,15,24H2,1-2H3;1-2H3/t21-;/m1./s1.
What are the key properties of benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane?
benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane has a molecular weight of 390.53 g/mol, XLogP of 5.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoate;ethane is sourced from PubChem (CID 153352746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).