(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid

C13H14N4O4 — CID 142768633

IUPAC(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid
SMILESCn1ccc(=O)n(-c2ccc(C[C@H](N)C(=O)O)nc2)c1=O
InChIInChI=1S/C13H14N4O4/c1-16-5-4-11(18)17(13(16)21)9-3-2-8(15-7-9)6-10(14)12(19)20/h2-5,7,10H,6,14H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyBSMOQTKMDZZQIR-JTQLQIEISA-N
MW290.28 g/mol
LogP-1.11
Rot. Bonds4

About (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid

(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid (PubChem CID 142768633) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid
PubChem CID142768633
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid
SMILESCn1ccc(=O)n(-c2ccc(C[C@H](N)C(=O)O)nc2)c1=O
InChIInChI=1S/C13H14N4O4/c1-16-5-4-11(18)17(13(16)21)9-3-2-8(15-7-9)6-10(14)12(19)20/h2-5,7,10H,6,14H2,1H3,(H,19,20)/t10-/m0/s1
InChIKeyBSMOQTKMDZZQIR-JTQLQIEISA-N
XLogP-1.11
TPSA120.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid (CID 142768633) is (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid is Cn1ccc(=O)n(-c2ccc(C[C@H](N)C(=O)O)nc2)c1=O.
What is the InChIKey of (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid?
The InChIKey is BSMOQTKMDZZQIR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14N4O4/c1-16-5-4-11(18)17(13(16)21)9-3-2-8(15-7-9)6-10(14)12(19)20/h2-5,7,10H,6,14H2,1H3,(H,19,20)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid?
(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid has a molecular weight of 290.28 g/mol, XLogP of -1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)-2-pyridinyl]propanoic acid is sourced from PubChem (CID 142768633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).