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

C13H18FN3O5 — CID 56774495

IUPAC(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C13H18FN3O5/c1-2-3-4-5-10(18)15-9(12(20)21)7-17-6-8(14)11(19)16-13(17)22/h6,9H,2-5,7H2,1H3,(H,15,18)(H,20,21)(H,16,19,22)/t9-/m0/s1
InChIKeyPHCLTSUSSPSPOA-VIFPVBQESA-N
MW315.30 g/mol
LogP-0.17
Rot. Bonds8

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

(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid (PubChem CID 56774495) has the molecular formula C13H18FN3O5 and a molecular weight of 315.30 g/mol. Its IUPAC name is (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
PubChem CID56774495
Molecular FormulaC13H18FN3O5
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid
SMILESCCCCCC(=O)N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C13H18FN3O5/c1-2-3-4-5-10(18)15-9(12(20)21)7-17-6-8(14)11(19)16-13(17)22/h6,9H,2-5,7H2,1H3,(H,15,18)(H,20,21)(H,16,19,22)/t9-/m0/s1
InChIKeyPHCLTSUSSPSPOA-VIFPVBQESA-N
XLogP-0.17
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid?
The IUPAC name of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid (CID 56774495) is (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid?
The canonical SMILES for (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid is CCCCCC(=O)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-(hexanoylamino)propanoic acid?
The InChIKey is PHCLTSUSSPSPOA-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18FN3O5/c1-2-3-4-5-10(18)15-9(12(20)21)7-17-6-8(14)11(19)16-13(17)22/h6,9H,2-5,7H2,1H3,(H,15,18)(H,20,21)(H,16,19,22)/t9-/m0/s1.
What are the key properties of (2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid?
(2S)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hexanoylamino)propanoic acid has a molecular weight of 315.30 g/mol, XLogP of -0.17, 8 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-(hexanoylamino)propanoic acid is sourced from PubChem (CID 56774495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).