(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid

C12H16FN3O5 — CID 56774502

IUPAC(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H16FN3O5/c1-12(2,3)10(20)14-7(9(18)19)5-16-4-6(13)8(17)15-11(16)21/h4,7H,5H2,1-3H3,(H,14,20)(H,18,19)(H,15,17,21)/t7-/m0/s1
InChIKeyOFHWWNOCGPGKOK-ZETCQYMHSA-N
MW301.27 g/mol
LogP-0.71
Rot. Bonds4

About (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774502) has the molecular formula C12H16FN3O5 and a molecular weight of 301.27 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774502
Molecular FormulaC12H16FN3O5
Molecular Weight301.27 g/mol
Exact Mass301.11
IUPAC Name(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(C)(C)C(=O)N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H16FN3O5/c1-12(2,3)10(20)14-7(9(18)19)5-16-4-6(13)8(17)15-11(16)21/h4,7H,5H2,1-3H3,(H,14,20)(H,18,19)(H,15,17,21)/t7-/m0/s1
InChIKeyOFHWWNOCGPGKOK-ZETCQYMHSA-N
XLogP-0.71
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid with MolForge

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Related Compounds

(alphaS)-alpha-Amino-5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinepropanoic acid
CID 126569
[(1S)-1-carboxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]azanium
CID 78224694
2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)acetic acid
CID 510393
L-alanyl-2-(5-fluorouracil-1-yl)-D-glycine
CID 510392
(S)-3-(2-amino-2-carboxyethyl)-1-carboxymethylpyrimidine-2,4-dione
CID 10988917
(2R)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
CID 11010618
(2S)-2-amino-3-[3-(carboxymethyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
CID 11054302
(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
CID 56774495
(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-[(1-methylpiperidin-4-yl)amino]propanoic acid
CID 56774513
(2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
CID 56774514
3-(5-Fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)alanine
CID 1299
L-alanyl-2-(5-fluorouracil-1-yl)-L-glycine
CID 510391

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774502) is (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid is CC(C)(C)C(=O)N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is OFHWWNOCGPGKOK-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H16FN3O5/c1-12(2,3)10(20)14-7(9(18)19)5-16-4-6(13)8(17)15-11(16)21/h4,7H,5H2,1-3H3,(H,14,20)(H,18,19)(H,15,17,21)/t7-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 301.27 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).