(2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid

C11H17N3O4 — CID 56774428

IUPAC(2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@@H](C(=O)O)N(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-4-7-5-14(11(18)12-9(7)15)6-8(10(16)17)13(2)3/h5,8H,4,6H2,1-3H3,(H,16,17)(H,12,15,18)/t8-/m0/s1
InChIKeyZVQZLCDIXIADDA-QMMMGPOBSA-N
MW255.27 g/mol
LogP-0.89
Rot. Bonds5

About (2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid

(2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774428) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774428
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@@H](C(=O)O)N(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C11H17N3O4/c1-4-7-5-14(11(18)12-9(7)15)6-8(10(16)17)13(2)3/h5,8H,4,6H2,1-3H3,(H,16,17)(H,12,15,18)/t8-/m0/s1
InChIKeyZVQZLCDIXIADDA-QMMMGPOBSA-N
XLogP-0.89
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774428) is (2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is CCc1cn(C[C@@H](C(=O)O)N(C)C)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is ZVQZLCDIXIADDA-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-4-7-5-14(11(18)12-9(7)15)6-8(10(16)17)13(2)3/h5,8H,4,6H2,1-3H3,(H,16,17)(H,12,15,18)/t8-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 255.27 g/mol, XLogP of -0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).