3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid

C12H17N3O6 — CID 43353632

IUPAC3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C12H17N3O6/c1-5-7(10(18)15-12(21)13-5)3-4-8(17)14-9(6(2)16)11(19)20/h6,9,16H,3-4H2,1-2H3,(H,14,17)(H,19,20)(H2,13,15,18,21)
InChIKeyHDKOGRDYMMIIEX-UHFFFAOYSA-N
MW299.28 g/mol
LogP-1.75
Rot. Bonds6

About 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid

3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (PubChem CID 43353632) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
PubChem CID43353632
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
SMILESCc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C12H17N3O6/c1-5-7(10(18)15-12(21)13-5)3-4-8(17)14-9(6(2)16)11(19)20/h6,9,16H,3-4H2,1-2H3,(H,14,17)(H,19,20)(H2,13,15,18,21)
InChIKeyHDKOGRDYMMIIEX-UHFFFAOYSA-N
XLogP-1.75
TPSA152.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-1.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
CID 43353953
2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]acetic acid
CID 43354404
2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
CID 43355266
3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
CID 43357672
methyl 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
CID 43409715
N-(1-hydroxybutan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 43417951
N-(2-hydroxypropyl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 43418292
N-(1-hydroxypropan-2-yl)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanamide
CID 43418630
2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid
CID 43469293
2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]pentanoic acid
CID 43630548
ethyl 2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoate
CID 47494466
(2R)-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]propanoic acid
CID 54990723

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid (CID 43353632) is 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
The InChIKey is HDKOGRDYMMIIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-5-7(10(18)15-12(21)13-5)3-4-8(17)14-9(6(2)16)11(19)20/h6,9,16H,3-4H2,1-2H3,(H,14,17)(H,19,20)(H2,13,15,18,21).
What are the key properties of 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid?
3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid has a molecular weight of 299.28 g/mol, XLogP of -1.75, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 43353632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).