4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid

C13H19N3O5 — CID 60827422

IUPAC4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c1-8(2)16(5-3-4-12(19)20)11(18)7-9-6-10(17)15-13(21)14-9/h6,8H,3-5,7H2,1-2H3,(H,19,20)(H2,14,15,17,21)
InChIKeyMFLKBHPSBGZVMS-UHFFFAOYSA-N
MW297.31 g/mol
LogP-0.29
Rot. Bonds7

About 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid

4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid (PubChem CID 60827422) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid
PubChem CID60827422
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C13H19N3O5/c1-8(2)16(5-3-4-12(19)20)11(18)7-9-6-10(17)15-13(21)14-9/h6,8H,3-5,7H2,1-2H3,(H,19,20)(H2,14,15,17,21)
InChIKeyMFLKBHPSBGZVMS-UHFFFAOYSA-N
XLogP-0.29
TPSA123.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid with MolForge

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Related Compounds

2-Amino-3-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)propanoic acid
CID 416708
2-(2,6-Dioxo-3-propylpyrimidin-4-yl)acetic acid
CID 251390
3-(3-Methyl-2,6-dioxopyrimidin-4-yl)-2-oxopropanoic acid
CID 290449
(3-Butyl-6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetic acid
CID 28690496
1-[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]piperidine-4-carboxylic acid
CID 43170488
4-amino-2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]-4-oxobutanoic acid
CID 43171468
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 43354912
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoic acid
CID 43355166
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]propanoic acid
CID 43355430
2-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]acetic acid
CID 43356391
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-methylamino]butanoic acid
CID 43360180
3-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]amino]butanoic acid
CID 43361001

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid (CID 60827422) is 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)Cc1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid?
The InChIKey is MFLKBHPSBGZVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-8(2)16(5-3-4-12(19)20)11(18)7-9-6-10(17)15-13(21)14-9/h6,8H,3-5,7H2,1-2H3,(H,19,20)(H2,14,15,17,21).
What are the key properties of 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid?
4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid has a molecular weight of 297.31 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dioxo-1H-pyrimidin-6-yl)acetyl]-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 60827422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).