methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate

C17H21N3O4 — CID 69336975

IUPACmethyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H21N3O4/c1-10-14(15(21)20(3)17(23)19(10)2)12-7-5-11(6-8-12)9-13(18)16(22)24-4/h5-8,13H,9,18H2,1-4H3/t13-/m0/s1
InChIKeyIWNHLNMIUYBYEW-ZDUSSCGKSA-N
MW331.37 g/mol
LogP0.10
Rot. Bonds4

About methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate (PubChem CID 69336975) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
PubChem CID69336975
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Namemethyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H21N3O4/c1-10-14(15(21)20(3)17(23)19(10)2)12-7-5-11(6-8-12)9-13(18)16(22)24-4/h5-8,13H,9,18H2,1-4H3/t13-/m0/s1
InChIKeyIWNHLNMIUYBYEW-ZDUSSCGKSA-N
XLogP0.10
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate
CID 122498583
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2S)-2-amino-3-[8-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)imidazo[1,2-a]pyridin-5-yl]propanoate
CID 146633127
ethyl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate
CID 10300478
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-2-amino-3-[4-(1,4-dimethyl-6-oxo-3-pyridinyl)phenyl]propanoate
CID 174387356
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
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-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate (CID 69336975) is methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?
The InChIKey is IWNHLNMIUYBYEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10-14(15(21)20(3)17(23)19(10)2)12-7-5-11(6-8-12)9-13(18)16(22)24-4/h5-8,13H,9,18H2,1-4H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate has a molecular weight of 331.37 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)phenyl]propanoate is sourced from PubChem (CID 69336975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).