(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid

C11H14BrN3O5 — CID 119359788

IUPAC(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C11H14BrN3O5/c1-5(2)8(10(18)19)13-7(16)4-15-3-6(12)9(17)14-11(15)20/h3,5,8H,4H2,1-2H3,(H,13,16)(H,18,19)(H,14,17,20)/t8-/m0/s1
InChIKeyDPJRAAVODNZBDE-QMMMGPOBSA-N
MW348.15 g/mol
LogP-0.48
Rot. Bonds5

About (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid (PubChem CID 119359788) has the molecular formula C11H14BrN3O5 and a molecular weight of 348.15 g/mol. Its IUPAC name is (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
PubChem CID119359788
Molecular FormulaC11H14BrN3O5
Molecular Weight348.15 g/mol
Exact Mass347.01
IUPAC Name(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)Cn1cc(Br)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C11H14BrN3O5/c1-5(2)8(10(18)19)13-7(16)4-15-3-6(12)9(17)14-11(15)20/h3,5,8H,4H2,1-2H3,(H,13,16)(H,18,19)(H,14,17,20)/t8-/m0/s1
InChIKeyDPJRAAVODNZBDE-QMMMGPOBSA-N
XLogP-0.48
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 5-0.48
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]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid (CID 119359788) is (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid is CC(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]-3-methylbutanoic acid?
The InChIKey is DPJRAAVODNZBDE-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14BrN3O5/c1-5(2)8(10(18)19)13-7(16)4-15-3-6(12)9(17)14-11(15)20/h3,5,8H,4H2,1-2H3,(H,13,16)(H,18,19)(H,14,17,20)/t8-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetyl]amino]-3-methylbutanoic acid has a molecular weight of 348.15 g/mol, XLogP of -0.48, 5 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]-3-methylbutanoic acid is sourced from PubChem (CID 119359788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).