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

C10H14FN3O4 — CID 56774517

IUPAC(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H14FN3O4/c1-5(2)12-7(9(16)17)4-14-3-6(11)8(15)13-10(14)18/h3,5,7,12H,4H2,1-2H3,(H,16,17)(H,13,15,18)/t7-/m0/s1
InChIKeyDMZGVKHYBDGLFK-ZETCQYMHSA-N
MW259.24 g/mol
LogP-0.87
Rot. Bonds5

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

(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid (PubChem CID 56774517) has the molecular formula C10H14FN3O4 and a molecular weight of 259.24 g/mol. Its IUPAC name is (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
PubChem CID56774517
Molecular FormulaC10H14FN3O4
Molecular Weight259.24 g/mol
Exact Mass259.10
IUPAC Name(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid
SMILESCC(C)N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C10H14FN3O4/c1-5(2)12-7(9(16)17)4-14-3-6(11)8(15)13-10(14)18/h3,5,7,12H,4H2,1-2H3,(H,16,17)(H,13,15,18)/t7-/m0/s1
InChIKeyDMZGVKHYBDGLFK-ZETCQYMHSA-N
XLogP-0.87
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Uracil-1-yl)-L-alanine
CID 440053
(alphaS)-alpha-Amino-5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinepropanoic acid
CID 126569
Iodo-Willardiine
CID 447196
DL-Willardiine
CID 5123
2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
CID 4479246
[(1S)-1-carboxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]azanium
CID 78224694
(S)-1-(2-amino-2-carboxyethyl)-3-methylpyrimidine-2,4-dione
CID 11095939
2-[[(2S)-2-aminopropanoyl]amino]-2-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)acetic acid
CID 510393
3-[3-(2-Carboxyethyl)-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl]-L-Alanine
CID 11076522
(S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)-5-iodopyrimidine-2,4-dione
CID 10363391
L-alanyl-2-(5-fluorouracil-1-yl)-D-glycine
CID 510392
(alphaS)-alpha-Amino-3,6-dihydro-2,6-dioxo-1(2H)-pyrimidinepropanoic acid
CID 167983

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid?
The IUPAC name of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid (CID 56774517) is (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid?
The canonical SMILES for (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid is CC(C)N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid?
The InChIKey is DMZGVKHYBDGLFK-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14FN3O4/c1-5(2)12-7(9(16)17)4-14-3-6(11)8(15)13-10(14)18/h3,5,7,12H,4H2,1-2H3,(H,16,17)(H,13,15,18)/t7-/m0/s1.
What are the key properties of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid?
(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 259.24 g/mol, XLogP of -0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 56774517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).