4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid

C14H20N4O4 — CID 124963417

IUPAC4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC[C@@]1(O)CCCN(c2ncccn2)C1
InChIInChI=1S/C14H20N4O4/c19-11(3-4-12(20)21)17-9-14(22)5-1-8-18(10-14)13-15-6-2-7-16-13/h2,6-7,22H,1,3-5,8-10H2,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyHQDKJDIPKAACFJ-AWEZNQCLSA-N
MW308.34 g/mol
LogP-0.21
Rot. Bonds6

About 4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid

4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid (PubChem CID 124963417) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid
PubChem CID124963417
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NC[C@@]1(O)CCCN(c2ncccn2)C1
InChIInChI=1S/C14H20N4O4/c19-11(3-4-12(20)21)17-9-14(22)5-1-8-18(10-14)13-15-6-2-7-16-13/h2,6-7,22H,1,3-5,8-10H2,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyHQDKJDIPKAACFJ-AWEZNQCLSA-N
XLogP-0.21
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 110123712
N-[(3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl)methyl]-2-pyridin-3-ylacetamide
CID 110123600
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 124993029
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-1,3-thiazole-5-carboxamide
CID 125027161
4-ethyl-N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]benzamide
CID 124996932
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-thiophen-2-ylpropanamide
CID 124983232
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-(5-methylpyrazol-1-yl)propanamide
CID 125018501
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-2-morpholin-4-ylacetamide
CID 124996794
N-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl]methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 124957412
N-[[(3R)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 124997099
N-[(3-hydroxy-1-pyrimidin-2-ylpyrrolidin-3-yl)methyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 110123987
N-[[(3R)-3-hydroxy-1-pyridin-2-ylpiperidin-3-yl]methyl]-3-thiophen-2-ylpropanamide
CID 124940666

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid (CID 124963417) is 4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC[C@@]1(O)CCCN(c2ncccn2)C1.
What is the InChIKey of 4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is HQDKJDIPKAACFJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H20N4O4/c19-11(3-4-12(20)21)17-9-14(22)5-1-8-18(10-14)13-15-6-2-7-16-13/h2,6-7,22H,1,3-5,8-10H2,(H,17,19)(H,20,21)/t14-/m0/s1.
What are the key properties of 4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid?
4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 308.34 g/mol, XLogP of -0.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-hydroxy-1-pyrimidin-2-ylpiperidin-3-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 124963417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).