(2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid

C13H15N3O3 — CID 122049585

IUPAC(2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid
SMILESCC(C)[C@H](Nc1cc(=O)n2ccccc2n1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-8(2)12(13(18)19)15-9-7-11(17)16-6-4-3-5-10(16)14-9/h3-8,12,15H,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyAZTDPEKUZSDIHL-LBPRGKRZSA-N
MW261.28 g/mol
LogP1.22
Rot. Bonds4

About (2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid

(2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid (PubChem CID 122049585) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid
PubChem CID122049585
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid
SMILESCC(C)[C@H](Nc1cc(=O)n2ccccc2n1)C(=O)O
InChIInChI=1S/C13H15N3O3/c1-8(2)12(13(18)19)15-9-7-11(17)16-6-4-3-5-10(16)14-9/h3-8,12,15H,1-2H3,(H,18,19)/t12-/m0/s1
InChIKeyAZTDPEKUZSDIHL-LBPRGKRZSA-N
XLogP1.22
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid (CID 122049585) is (2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid is CC(C)[C@H](Nc1cc(=O)n2ccccc2n1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid?
The InChIKey is AZTDPEKUZSDIHL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8(2)12(13(18)19)15-9-7-11(17)16-6-4-3-5-10(16)14-9/h3-8,12,15H,1-2H3,(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid?
(2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)amino]butanoic acid is sourced from PubChem (CID 122049585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).