(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid

C7H8FN3O4 — CID 54405839

IUPAC(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid
SMILESO=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NF
InChIInChI=1S/C7H8FN3O4/c8-10-4(6(13)14)3-11-2-1-5(12)9-7(11)15/h1-2,4,10H,3H2,(H,13,14)(H,9,12,15)/t4-/m0/s1
InChIKeyVQPKZHITRXKUOQ-BYPYZUCNSA-N
MW217.16 g/mol
LogP-1.54
Rot. Bonds4

About (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid

(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid (PubChem CID 54405839) has the molecular formula C7H8FN3O4 and a molecular weight of 217.16 g/mol. Its IUPAC name is (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid
PubChem CID54405839
Molecular FormulaC7H8FN3O4
Molecular Weight217.16 g/mol
Exact Mass217.05
IUPAC Name(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid
SMILESO=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NF
InChIInChI=1S/C7H8FN3O4/c8-10-4(6(13)14)3-11-2-1-5(12)9-7(11)15/h1-2,4,10H,3H2,(H,13,14)(H,9,12,15)/t4-/m0/s1
InChIKeyVQPKZHITRXKUOQ-BYPYZUCNSA-N
XLogP-1.54
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.16
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(alphaS)-alpha-Amino-5-fluoro-3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinepropanoic acid
CID 126569
(S)-Willardiine
CID 440053
Iodo-Willardiine
CID 447196
DL-Willardiine
CID 5123
5-Bromowillardiine
CID 167842
2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid
CID 4479246
3-(Uracil-1-yl)-L-alanine
CID 25200769
5-Chlorowillardiine
CID 44152410
2-amino-3-(5-bromo-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid
CID 3496893
[(1S)-1-carboxy-2-(5-fluoro-2,4-dioxopyrimidin-1-yl)ethyl]azanium
CID 78224694
(S)-2-Amino-3-(3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanoic acid
CID 11095939
3-[3-(2-Carboxyethyl)-2,4-Dioxo-3,4-Dihydropyrimidin-1(2h)-Yl]-L-Alanine
CID 11076522

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid?
The IUPAC name of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid (CID 54405839) is (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid.
What is the SMILES notation for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid?
The canonical SMILES for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid is O=C(O)[C@H](Cn1ccc(=O)[nH]c1=O)NF.
What is the InChIKey of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid?
The InChIKey is VQPKZHITRXKUOQ-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H8FN3O4/c8-10-4(6(13)14)3-11-2-1-5(12)9-7(11)15/h1-2,4,10H,3H2,(H,13,14)(H,9,12,15)/t4-/m0/s1.
What are the key properties of (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid?
(2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid has a molecular weight of 217.16 g/mol, XLogP of -1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(2,4-dioxopyrimidin-1-yl)-2-(fluoroamino)propanoic acid is sourced from PubChem (CID 54405839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).