benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate

C25H28N2O3 — CID 59465193

IUPACbenzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate
SMILESCOc1c(C)cnc(CN[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C25H28N2O3/c1-18-15-26-23(19(2)24(18)29-3)16-27-22(14-20-10-6-4-7-11-20)25(28)30-17-21-12-8-5-9-13-21/h4-13,15,22,27H,14,16-17H2,1-3H3/t22-/m1/s1
InChIKeyVAFIJSMCRZTKBE-JOCHJYFZSA-N
MW404.51 g/mol
LogP4.15
Rot. Bonds9

About benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate

benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate (PubChem CID 59465193) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate
PubChem CID59465193
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Namebenzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate
SMILESCOc1c(C)cnc(CN[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C25H28N2O3/c1-18-15-26-23(19(2)24(18)29-3)16-27-22(14-20-10-6-4-7-11-20)25(28)30-17-21-12-8-5-9-13-21/h4-13,15,22,27H,14,16-17H2,1-3H3/t22-/m1/s1
InChIKeyVAFIJSMCRZTKBE-JOCHJYFZSA-N
XLogP4.15
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[(4-methoxyphenyl)methylamino]-3-phenylpropanoate
CID 10690881
benzyl (2S)-2-[[(Z)-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enyl]amino]-3-phenylpropanoate
CID 101163774
benzyl (2S)-2-(benzylamino)butanoate
CID 59758756
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111172215
benzyl (2R)-2-[(3-methyl-2-methylidenebutyl)amino]-3-phenylpropanoate
CID 132989949
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
methyl (2S)-2-[4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]but-2-ynylamino]-3-phenylpropanoate
CID 101373145
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199887
benzyl (2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 177492417
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate?
The IUPAC name of benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate (CID 59465193) is benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate.
What is the SMILES notation for benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate?
The canonical SMILES for benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate is COc1c(C)cnc(CN[C@H](Cc2ccccc2)C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate?
The InChIKey is VAFIJSMCRZTKBE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-18-15-26-23(19(2)24(18)29-3)16-27-22(14-20-10-6-4-7-11-20)25(28)30-17-21-12-8-5-9-13-21/h4-13,15,22,27H,14,16-17H2,1-3H3/t22-/m1/s1.
What are the key properties of benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate?
benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate has a molecular weight of 404.51 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]-3-phenylpropanoate is sourced from PubChem (CID 59465193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).