3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid

C9H11N3O3 — CID 114899957

IUPAC3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
SMILESCC(Cc1ncccn1)(C(N)=O)C(=O)O
InChIInChI=1S/C9H11N3O3/c1-9(7(10)13,8(14)15)5-6-11-3-2-4-12-6/h2-4H,5H2,1H3,(H2,10,13)(H,14,15)
InChIKeyNZFMMUBZMXQFHN-UHFFFAOYSA-N
MW209.21 g/mol
LogP-0.40
Rot. Bonds4

About 3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid

3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid (PubChem CID 114899957) has the molecular formula C9H11N3O3 and a molecular weight of 209.21 g/mol. Its IUPAC name is 3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid.

Molecular Properties

Compound Name3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
PubChem CID114899957
Molecular FormulaC9H11N3O3
Molecular Weight209.21 g/mol
Exact Mass209.08
IUPAC Name3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
SMILESCC(Cc1ncccn1)(C(N)=O)C(=O)O
InChIInChI=1S/C9H11N3O3/c1-9(7(10)13,8(14)15)5-6-11-3-2-4-12-6/h2-4H,5H2,1H3,(H2,10,13)(H,14,15)
InChIKeyNZFMMUBZMXQFHN-UHFFFAOYSA-N
XLogP-0.40
TPSA106.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid
CID 114899673
2-(aminomethyl)-3-methyl-2-(pyrimidin-2-ylmethyl)butanoic acid
CID 106488505
3-amino-2-[(3,5-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 105411814
(2R)-3-amino-2-[(3-chlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 12013692
2-(aminomethyl)-4-methyl-2-(pyrimidin-2-ylmethyl)pentanoic acid
CID 106489036
3-amino-2-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899923
2-methyl-2-pyrimidin-2-ylpropanamide
CID 67050228
2-carbamoyl-2-methyl-4-(4-methyl-1,3-thiazol-5-yl)butanoic acid
CID 114899727
2-carbamothioyl-2-methyl-N-pyrimidin-2-ylbutanamide
CID 114291865
3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899920
3-methyl-3-(pyrimidin-2-ylmethylamino)butanamide
CID 103529899
carbamic acid;2,2,2-trifluoro-N-pyrimidin-2-ylacetamide
CID 87240308

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid?
The IUPAC name of 3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid (CID 114899957) is 3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid.
What is the SMILES notation for 3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid?
The canonical SMILES for 3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid is CC(Cc1ncccn1)(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid?
The InChIKey is NZFMMUBZMXQFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3/c1-9(7(10)13,8(14)15)5-6-11-3-2-4-12-6/h2-4H,5H2,1H3,(H2,10,13)(H,14,15).
What are the key properties of 3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid?
3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid has a molecular weight of 209.21 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-3-oxo-2-(pyrimidin-2-ylmethyl)propanoic acid is sourced from PubChem (CID 114899957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).