methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate

C23H23N3O3 — CID 139608966

IUPACmethyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2cccnc2)C(=O)[C@@H](N)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O3/c1-29-23(28)20-11-9-17(10-12-20)15-26(16-18-6-5-13-25-14-18)22(27)21(24)19-7-3-2-4-8-19/h2-14,21H,15-16,24H2,1H3/t21-/m0/s1
InChIKeyGICQEMRGQJGDLH-NRFANRHFSA-N
MW389.46 g/mol
LogP3.10
Rot. Bonds7

About methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate

methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate (PubChem CID 139608966) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
PubChem CID139608966
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Namemethyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2cccnc2)C(=O)[C@@H](N)c2ccccc2)cc1
InChIInChI=1S/C23H23N3O3/c1-29-23(28)20-11-9-17(10-12-20)15-26(16-18-6-5-13-25-14-18)22(27)21(24)19-7-3-2-4-8-19/h2-14,21H,15-16,24H2,1H3/t21-/m0/s1
InChIKeyGICQEMRGQJGDLH-NRFANRHFSA-N
XLogP3.10
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[[(2R)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608846
methyl 4-[[[(2S)-2-aminopentanethioyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 139608880
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
methyl 4-[[2-hydroxyethyl(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 11623587
4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 123984244
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382
N-[4-[(4-ethylphenyl)methyl-(pyridin-3-ylmethyl)amino]-4-oxobutan-2-yl]benzamide
CID 47785477
(2R)-2-amino-2-phenyl-N-(2-pyridin-3-ylethyl)acetamide
CID 61177946
1-[(4-methylphenyl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)urea
CID 5147202
methyl 4-[[[(2R)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoate
CID 95281906
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-pyridin-3-ylmethanesulfonamide;methyl 4-[[methylsulfonyl(pyridin-3-yl)amino]methyl]benzoate
CID 160538872
(111C)methyl pyridine-3-carboxylate
CID 11309537

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate (CID 139608966) is methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(Cc2cccnc2)C(=O)[C@@H](N)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
The InChIKey is GICQEMRGQJGDLH-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-29-23(28)20-11-9-17(10-12-20)15-26(16-18-6-5-13-25-14-18)22(27)21(24)19-7-3-2-4-8-19/h2-14,21H,15-16,24H2,1H3/t21-/m0/s1.
What are the key properties of methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate has a molecular weight of 389.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2S)-2-amino-2-phenylacetyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 139608966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).