(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid

C9H11FN4O5 — CID 510391

IUPAC(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESC[C@H](N)C(=O)N[C@H](C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H11FN4O5/c1-3(11)6(15)12-5(8(17)18)14-2-4(10)7(16)13-9(14)19/h2-3,5H,11H2,1H3,(H,12,15)(H,17,18)(H,13,16,19)/t3-,5-/m0/s1
InChIKeyKIKHXLDDKLVSNQ-UCORVYFPSA-N
MW274.21 g/mol
LogP-2.28
Rot. Bonds4

About (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid

(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (PubChem CID 510391) has the molecular formula C9H11FN4O5 and a molecular weight of 274.21 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
PubChem CID510391
Molecular FormulaC9H11FN4O5
Molecular Weight274.21 g/mol
Exact Mass274.07
IUPAC Name(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESC[C@H](N)C(=O)N[C@H](C(=O)O)n1cc(F)c(=O)[nH]c1=O
InChIInChI=1S/C9H11FN4O5/c1-3(11)6(15)12-5(8(17)18)14-2-4(10)7(16)13-9(14)19/h2-3,5H,11H2,1H3,(H,12,15)(H,17,18)(H,13,16,19)/t3-,5-/m0/s1
InChIKeyKIKHXLDDKLVSNQ-UCORVYFPSA-N
XLogP-2.28
TPSA147.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 5-2.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The IUPAC name of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid (CID 510391) is (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is C[C@H](N)C(=O)N[C@H](C(=O)O)n1cc(F)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
The InChIKey is KIKHXLDDKLVSNQ-UCORVYFPSA-N. The full InChI is InChI=1S/C9H11FN4O5/c1-3(11)6(15)12-5(8(17)18)14-2-4(10)7(16)13-9(14)19/h2-3,5H,11H2,1H3,(H,12,15)(H,17,18)(H,13,16,19)/t3-,5-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid?
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 274.21 g/mol, XLogP of -2.28, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 510391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).