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

C11H12FN3O5 — CID 56774497

IUPAC(2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O)C1CC1
InChIInChI=1S/C11H12FN3O5/c12-6-3-15(11(20)14-9(6)17)4-7(10(18)19)13-8(16)5-1-2-5/h3,5,7H,1-2,4H2,(H,13,16)(H,18,19)(H,14,17,20)/t7-/m0/s1
InChIKeyQKCUDEFMAXKUIA-ZETCQYMHSA-N
MW285.23 g/mol
LogP-1.34
Rot. Bonds5

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

(2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774497) has the molecular formula C11H12FN3O5 and a molecular weight of 285.23 g/mol. Its IUPAC name is (2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774497
Molecular FormulaC11H12FN3O5
Molecular Weight285.23 g/mol
Exact Mass285.08
IUPAC Name(2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESO=C(N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O)C1CC1
InChIInChI=1S/C11H12FN3O5/c12-6-3-15(11(20)14-9(6)17)4-7(10(18)19)13-8(16)5-1-2-5/h3,5,7H,1-2,4H2,(H,13,16)(H,18,19)(H,14,17,20)/t7-/m0/s1
InChIKeyQKCUDEFMAXKUIA-ZETCQYMHSA-N
XLogP-1.34
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 5-1.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774497) is (2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid is O=C(N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O)C1CC1.
What is the InChIKey of (2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is QKCUDEFMAXKUIA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12FN3O5/c12-6-3-15(11(20)14-9(6)17)4-7(10(18)19)13-8(16)5-1-2-5/h3,5,7H,1-2,4H2,(H,13,16)(H,18,19)(H,14,17,20)/t7-/m0/s1.
What are the key properties of (2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 285.23 g/mol, XLogP of -1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropanecarbonylamino)-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).