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

C16H20N4O4 — CID 122498583

IUPACmethyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cn1
InChIInChI=1S/C16H20N4O4/c1-9-13(14(21)20(3)16(23)19(9)2)10-5-6-11(18-8-10)7-12(17)15(22)24-4/h5-6,8,12H,7,17H2,1-4H3/t12-/m0/s1
InChIKeyZNVMQFHZPARPCU-LBPRGKRZSA-N
MW332.36 g/mol
LogP-0.50
Rot. Bonds4

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

methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate (PubChem CID 122498583) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate
PubChem CID122498583
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Namemethyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cn1
InChIInChI=1S/C16H20N4O4/c1-9-13(14(21)20(3)16(23)19(9)2)10-5-6-11(18-8-10)7-12(17)15(22)24-4/h5-6,8,12H,7,17H2,1-4H3/t12-/m0/s1
InChIKeyZNVMQFHZPARPCU-LBPRGKRZSA-N
XLogP-0.50
TPSA109.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate (CID 122498583) is methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-c2c(C)n(C)c(=O)n(C)c2=O)cn1.
What is the InChIKey of methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate?
The InChIKey is ZNVMQFHZPARPCU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-9-13(14(21)20(3)16(23)19(9)2)10-5-6-11(18-8-10)7-12(17)15(22)24-4/h5-6,8,12H,7,17H2,1-4H3/t12-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate?
methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate has a molecular weight of 332.36 g/mol, XLogP of -0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)-2-pyridinyl]propanoate is sourced from PubChem (CID 122498583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).