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

C12H18FN3O4 — CID 56774514

IUPAC(2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(C)(C)CN[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H18FN3O4/c1-12(2,3)6-14-8(10(18)19)5-16-4-7(13)9(17)15-11(16)20/h4,8,14H,5-6H2,1-3H3,(H,18,19)(H,15,17,20)/t8-/m0/s1
InChIKeyUCEYCODYLMRKRR-QMMMGPOBSA-N
MW287.29 g/mol
LogP-0.24
Rot. Bonds5

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

(2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774514) has the molecular formula C12H18FN3O4 and a molecular weight of 287.29 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774514
Molecular FormulaC12H18FN3O4
Molecular Weight287.29 g/mol
Exact Mass287.13
IUPAC Name(2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCC(C)(C)CN[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C12H18FN3O4/c1-12(2,3)6-14-8(10(18)19)5-16-4-7(13)9(17)15-11(16)20/h4,8,14H,5-6H2,1-3H3,(H,18,19)(H,15,17,20)/t8-/m0/s1
InChIKeyUCEYCODYLMRKRR-QMMMGPOBSA-N
XLogP-0.24
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774514) is (2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid is CC(C)(C)CN[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is UCEYCODYLMRKRR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18FN3O4/c1-12(2,3)6-14-8(10(18)19)5-16-4-7(13)9(17)15-11(16)20/h4,8,14H,5-6H2,1-3H3,(H,18,19)(H,15,17,20)/t8-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 287.29 g/mol, XLogP of -0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).