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

C14H21N3O5 — CID 56774480

IUPAC(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@H](NC(=O)C(C)(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C14H21N3O5/c1-5-8-6-17(13(22)16-10(8)18)7-9(11(19)20)15-12(21)14(2,3)4/h6,9H,5,7H2,1-4H3,(H,15,21)(H,19,20)(H,16,18,22)/t9-/m0/s1
InChIKeyVUENIEOTWLLBBP-VIFPVBQESA-N
MW311.34 g/mol
LogP-0.29
Rot. Bonds5

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

(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (PubChem CID 56774480) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
PubChem CID56774480
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Name(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid
SMILESCCc1cn(C[C@H](NC(=O)C(C)(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C14H21N3O5/c1-5-8-6-17(13(22)16-10(8)18)7-9(11(19)20)15-12(21)14(2,3)4/h6,9H,5,7H2,1-4H3,(H,15,21)(H,19,20)(H,16,18,22)/t9-/m0/s1
InChIKeyVUENIEOTWLLBBP-VIFPVBQESA-N
XLogP-0.29
TPSA121.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The IUPAC name of (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid (CID 56774480) is (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The canonical SMILES for (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is CCc1cn(C[C@H](NC(=O)C(C)(C)C)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
The InChIKey is VUENIEOTWLLBBP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H21N3O5/c1-5-8-6-17(13(22)16-10(8)18)7-9(11(19)20)15-12(21)14(2,3)4/h6,9H,5,7H2,1-4H3,(H,15,21)(H,19,20)(H,16,18,22)/t9-/m0/s1.
What are the key properties of (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid?
(2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid has a molecular weight of 311.34 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,2-dimethylpropanoylamino)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)propanoic acid is sourced from PubChem (CID 56774480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).