methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate

C17H20N2O3 — CID 174387356

IUPACmethyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2cn(C)c(=O)cc2C)cc1
InChIInChI=1S/C17H20N2O3/c1-11-8-16(20)19(2)10-14(11)13-6-4-12(5-7-13)9-15(18)17(21)22-3/h4-8,10,15H,9,18H2,1-3H3/t15-/m0/s1
InChIKeyKRENVSMRVRKIPQ-HNNXBMFYSA-N
MW300.36 g/mol
LogP1.40
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate (PubChem CID 174387356) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate
PubChem CID174387356
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2cn(C)c(=O)cc2C)cc1
InChIInChI=1S/C17H20N2O3/c1-11-8-16(20)19(2)10-14(11)13-6-4-12(5-7-13)9-15(18)17(21)22-3/h4-8,10,15H,9,18H2,1-3H3/t15-/m0/s1
InChIKeyKRENVSMRVRKIPQ-HNNXBMFYSA-N
XLogP1.40
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
methyl (2S)-2-amino-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]propanoate;methyl (2S)-3-[4-(5-chloro-1-methyl-2-oxo-3-pyridinyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 159935380
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2R)-2-amino-3-(3,4-dimethylphenyl)propanoate
CID 145416225
methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
CID 69336975
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl 2-amino-3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]propanoate;methyl 3-[4-[1,4-dimethyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 157498342
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate (CID 174387356) is methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-c2cn(C)c(=O)cc2C)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate?
The InChIKey is KRENVSMRVRKIPQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-11-8-16(20)19(2)10-14(11)13-6-4-12(5-7-13)9-15(18)17(21)22-3/h4-8,10,15H,9,18H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate has a molecular weight of 300.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate is sourced from PubChem (CID 174387356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).