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

C13H21N3O4 — CID 71693221

IUPAC(2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@@H](C(=O)O)N(CC)CC)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O4/c1-4-9-7-16(13(20)14-11(9)17)8-10(12(18)19)15(5-2)6-3/h7,10H,4-6,8H2,1-3H3,(H,18,19)(H,14,17,20)/t10-/m0/s1
InChIKeyJKWUJUQIVLHDGH-JTQLQIEISA-N
MW283.33 g/mol
LogP-0.11
Rot. Bonds7

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

(2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 71693221) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is (2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID71693221
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name(2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@@H](C(=O)O)N(CC)CC)c(=O)[nH]c1=O
InChIInChI=1S/C13H21N3O4/c1-4-9-7-16(13(20)14-11(9)17)8-10(12(18)19)15(5-2)6-3/h7,10H,4-6,8H2,1-3H3,(H,18,19)(H,14,17,20)/t10-/m0/s1
InChIKeyJKWUJUQIVLHDGH-JTQLQIEISA-N
XLogP-0.11
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 71693221) is (2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is CCc1cn(C[C@@H](C(=O)O)N(CC)CC)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is JKWUJUQIVLHDGH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21N3O4/c1-4-9-7-16(13(20)14-11(9)17)8-10(12(18)19)15(5-2)6-3/h7,10H,4-6,8H2,1-3H3,(H,18,19)(H,14,17,20)/t10-/m0/s1.
What are the key properties of (2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 283.33 g/mol, XLogP of -0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(diethylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 71693221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).