(2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid

C19H22FN3O5 — CID 56774441

IUPAC(2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
SMILESCCC(CC)C(=O)N[C@@H](Cn1cc(-c2ccccc2F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C19H22FN3O5/c1-3-11(4-2)16(24)21-15(18(26)27)10-23-9-13(17(25)22-19(23)28)12-7-5-6-8-14(12)20/h5-9,11,15H,3-4,10H2,1-2H3,(H,21,24)(H,26,27)(H,22,25,28)/t15-/m0/s1
InChIKeyNCPCJUYIUYCXGR-HNNXBMFYSA-N
MW391.40 g/mol
LogP1.35
Rot. Bonds8

About (2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid

(2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid (PubChem CID 56774441) has the molecular formula C19H22FN3O5 and a molecular weight of 391.40 g/mol. Its IUPAC name is (2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
PubChem CID56774441
Molecular FormulaC19H22FN3O5
Molecular Weight391.40 g/mol
Exact Mass391.15
IUPAC Name(2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid
SMILESCCC(CC)C(=O)N[C@@H](Cn1cc(-c2ccccc2F)c(=O)[nH]c1=O)C(=O)O
InChIInChI=1S/C19H22FN3O5/c1-3-11(4-2)16(24)21-15(18(26)27)10-23-9-13(17(25)22-19(23)28)12-7-5-6-8-14(12)20/h5-9,11,15H,3-4,10H2,1-2H3,(H,21,24)(H,26,27)(H,22,25,28)/t15-/m0/s1
InChIKeyNCPCJUYIUYCXGR-HNNXBMFYSA-N
XLogP1.35
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
The IUPAC name of (2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid (CID 56774441) is (2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid is CCC(CC)C(=O)N[C@@H](Cn1cc(-c2ccccc2F)c(=O)[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
The InChIKey is NCPCJUYIUYCXGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22FN3O5/c1-3-11(4-2)16(24)21-15(18(26)27)10-23-9-13(17(25)22-19(23)28)12-7-5-6-8-14(12)20/h5-9,11,15H,3-4,10H2,1-2H3,(H,21,24)(H,26,27)(H,22,25,28)/t15-/m0/s1.
What are the key properties of (2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid?
(2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid has a molecular weight of 391.40 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylbutanoylamino)-3-[5-(2-fluorophenyl)-2,4-dioxopyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 56774441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).