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

C14H23N3O4 — CID 71693222

IUPAC(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid
SMILESCCc1cn(C[C@H](NCCC(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C14H23N3O4/c1-4-10-7-17(14(21)16-12(10)18)8-11(13(19)20)15-6-5-9(2)3/h7,9,11,15H,4-6,8H2,1-3H3,(H,19,20)(H,16,18,21)/t11-/m0/s1
InChIKeyPYLREZRKGBGNAR-NSHDSACASA-N
MW297.36 g/mol
LogP0.19
Rot. Bonds8

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

(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid (PubChem CID 71693222) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid
PubChem CID71693222
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid
SMILESCCc1cn(C[C@H](NCCC(C)C)C(=O)O)c(=O)[nH]c1=O
InChIInChI=1S/C14H23N3O4/c1-4-10-7-17(14(21)16-12(10)18)8-11(13(19)20)15-6-5-9(2)3/h7,9,11,15H,4-6,8H2,1-3H3,(H,19,20)(H,16,18,21)/t11-/m0/s1
InChIKeyPYLREZRKGBGNAR-NSHDSACASA-N
XLogP0.19
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid?
The IUPAC name of (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid (CID 71693222) is (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid.
What is the SMILES notation for (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid?
The canonical SMILES for (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid is CCc1cn(C[C@H](NCCC(C)C)C(=O)O)c(=O)[nH]c1=O.
What is the InChIKey of (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid?
The InChIKey is PYLREZRKGBGNAR-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O4/c1-4-10-7-17(14(21)16-12(10)18)8-11(13(19)20)15-6-5-9(2)3/h7,9,11,15H,4-6,8H2,1-3H3,(H,19,20)(H,16,18,21)/t11-/m0/s1.
What are the key properties of (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid?
(2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid has a molecular weight of 297.36 g/mol, XLogP of 0.19, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2-(3-methylbutylamino)propanoic acid is sourced from PubChem (CID 71693222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).