(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

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

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Related Compounds

(2S)-2-amino-3-[5-(1-methyl-2,4-dioxo-5,6,7,8-tetrahydroquinazolin-3-yl)-2-pyridinyl]propanoic acid
CID 137353449
(2S)-2-amino-3-[5-(3-methyl-2,6-dioxopyrimidin-1-yl)naphthalen-1-yl]propanoic acid
CID 170587434
2-amino-3-[5-[2,3-dioxobutyl(methyl)amino]-2-pyridinyl]propanoic acid
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(2S)-2-amino-3-[5-(6-methyl-1,2,4,5-tetrazin-3-yl)-2-pyridinyl]propanoic acid
CID 147892822
(2R)-2-amino-3-(1-methylimidazol-4-yl)propanoic acid
CID 6993114
2-amino-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
CID 64772542
(2S)-2-amino-3-pyridin-2-ylpropanoic acid;hydrochloride
CID 46705394
2-amino-3-(1-methyldiazirin-3-yl)propanoic acid
CID 134364923
(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid
CID 67703673
(2S)-2-amino-3-(5-bromo-4-methyl-2-pyridinyl)propanoic acid
CID 131053081
(2S)-2-amino-3-(1-pentan-3-ylpyrazol-3-yl)propanoic acid
CID 106702706
2-amino-3-[4-(1-methylimidazol-2-yl)phenyl]propanoic acid
CID 117365060

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).