(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid

C9H10BrN3O5 — CID 119943030

IUPAC(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H10BrN3O5/c1-4(8(16)17)11-6(14)3-13-2-5(10)7(15)12-9(13)18/h2,4H,3H2,1H3,(H,11,14)(H,16,17)(H,12,15,18)/t4-/m0/s1
InChIKeyJCQJPXBSKWINNR-BYPYZUCNSA-N
MW320.10 g/mol
LogP-1.11
Rot. Bonds4

About (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid

(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid (PubChem CID 119943030) has the molecular formula C9H10BrN3O5 and a molecular weight of 320.10 g/mol. Its IUPAC name is (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
PubChem CID119943030
Molecular FormulaC9H10BrN3O5
Molecular Weight320.10 g/mol
Exact Mass318.98
IUPAC Name(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid
SMILESC[C@H](NC(=O)Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C9H10BrN3O5/c1-4(8(16)17)11-6(14)3-13-2-5(10)7(15)12-9(13)18/h2,4H,3H2,1H3,(H,11,14)(H,16,17)(H,12,15,18)/t4-/m0/s1
InChIKeyJCQJPXBSKWINNR-BYPYZUCNSA-N
XLogP-1.11
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.10
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid (CID 119943030) is (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid is C[C@H](NC(=O)Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid?
The InChIKey is JCQJPXBSKWINNR-BYPYZUCNSA-N. The full InChI is InChI=1S/C9H10BrN3O5/c1-4(8(16)17)11-6(14)3-13-2-5(10)7(15)12-9(13)18/h2,4H,3H2,1H3,(H,11,14)(H,16,17)(H,12,15,18)/t4-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid?
(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid has a molecular weight of 320.10 g/mol, XLogP of -1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119943030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).