(2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate

C7H9N3O4 — CID 25200769

IUPAC(2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILES[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]
InChIInChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
InChIKeyFACUYWPMDKTVFU-BYPYZUCNSA-N
MW199.17 g/mol
LogP-4.10
Rot. Bonds3

About (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate

(2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate (PubChem CID 25200769) has the molecular formula C7H9N3O4 and a molecular weight of 199.17 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate
PubChem CID25200769
Molecular FormulaC7H9N3O4
Molecular Weight199.17 g/mol
Exact Mass199.06
IUPAC Name(2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate
SMILES[NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-]
InChIInChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1
InChIKeyFACUYWPMDKTVFU-BYPYZUCNSA-N
XLogP-4.10
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.17
LogP ≤ 5-4.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate (CID 25200769) is (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate is [NH3+][C@@H](Cn1ccc(=O)[nH]c1=O)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate?
The InChIKey is FACUYWPMDKTVFU-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m0/s1.
What are the key properties of (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate?
(2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate has a molecular weight of 199.17 g/mol, XLogP of -4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(2,4-dioxopyrimidin-1-yl)propanoate is sourced from PubChem (CID 25200769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).