2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid

C13H14N4O5 — CID 123895942

IUPAC2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2cncnc2)C1=O
InChIInChI=1S/C13H14N4O5/c18-9-1-2-17(6-8-3-14-7-15-4-8)13(22)11(9)12(21)16-5-10(19)20/h3-4,7,11H,1-2,5-6H2,(H,16,21)(H,19,20)
InChIKeyNBOHJEDTRAJNMX-UHFFFAOYSA-N
MW306.28 g/mol
LogP-1.40
Rot. Bonds5

About 2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid

2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid (PubChem CID 123895942) has the molecular formula C13H14N4O5 and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid
PubChem CID123895942
Molecular FormulaC13H14N4O5
Molecular Weight306.28 g/mol
Exact Mass306.10
IUPAC Name2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)CCN(Cc2cncnc2)C1=O
InChIInChI=1S/C13H14N4O5/c18-9-1-2-17(6-8-3-14-7-15-4-8)13(22)11(9)12(21)16-5-10(19)20/h3-4,7,11H,1-2,5-6H2,(H,16,21)(H,19,20)
InChIKeyNBOHJEDTRAJNMX-UHFFFAOYSA-N
XLogP-1.40
TPSA129.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 5-1.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[2,4-dioxo-1-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123407490
2-[[1-[(4-benzylphenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123809168
5-[4-[[3-(carboxymethylcarbamoyl)-2,4-dioxopiperidin-1-yl]methyl]phenyl]pyridine-2-carboxylic acid
CID 123595924
2-[[1-[[4-(3,4-dichlorophenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123340080
2-[[1-[[4-(4-tert-butylphenyl)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123354299
2-[[1-[[5-(4-methylphenyl)-2-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123220088
2-[[2,4-dioxo-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]phenyl]methyl]piperidine-3-carbonyl]amino]acetic acid
CID 123432227
2-[[1-[[6-(3-chlorophenoxy)-3-pyridinyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123280608
2-[[1-[[4-chloro-3-(trifluoromethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123445312
2-[[1-[(4-bromo-2-fluorophenyl)methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123236624
2-[[1-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123866441
2-[[1-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methyl]-2,4-dioxopiperidine-3-carbonyl]amino]acetic acid
CID 123969463

Frequently Asked Questions

What is the IUPAC name of 2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid (CID 123895942) is 2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)C1C(=O)CCN(Cc2cncnc2)C1=O.
What is the InChIKey of 2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid?
The InChIKey is NBOHJEDTRAJNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O5/c18-9-1-2-17(6-8-3-14-7-15-4-8)13(22)11(9)12(21)16-5-10(19)20/h3-4,7,11H,1-2,5-6H2,(H,16,21)(H,19,20).
What are the key properties of 2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid?
2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid has a molecular weight of 306.28 g/mol, XLogP of -1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dioxo-1-(pyrimidin-5-ylmethyl)piperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 123895942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).