(2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid

C8H11N3O3 — CID 100963395

IUPAC(2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid
SMILESN[C@@H](CCc1ccnc(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H11N3O3/c9-6(7(12)13)2-1-5-3-4-10-8(14)11-5/h3-4,6H,1-2,9H2,(H,12,13)(H,10,11,14)/t6-/m0/s1
InChIKeyWRTKRKLEFGWURM-LURJTMIESA-N
MW197.19 g/mol
LogP-0.89
Rot. Bonds4

About (2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid

(2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid (PubChem CID 100963395) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid
PubChem CID100963395
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name(2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid
SMILESN[C@@H](CCc1ccnc(=O)[nH]1)C(=O)O
InChIInChI=1S/C8H11N3O3/c9-6(7(12)13)2-1-5-3-4-10-8(14)11-5/h3-4,6H,1-2,9H2,(H,12,13)(H,10,11,14)/t6-/m0/s1
InChIKeyWRTKRKLEFGWURM-LURJTMIESA-N
XLogP-0.89
TPSA109.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid
CID 82408016
4-(4-amino-2-oxo-1H-pyrimidin-6-yl)butanoic acid
CID 83857321
2-amino-3-(2-oxo-1H-pyrimidin-6-yl)propanoic acid
CID 119093984

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid (CID 100963395) is (2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid is N[C@@H](CCc1ccnc(=O)[nH]1)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid?
The InChIKey is WRTKRKLEFGWURM-LURJTMIESA-N. The full InChI is InChI=1S/C8H11N3O3/c9-6(7(12)13)2-1-5-3-4-10-8(14)11-5/h3-4,6H,1-2,9H2,(H,12,13)(H,10,11,14)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid?
(2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid has a molecular weight of 197.19 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-oxo-1H-pyrimidin-6-yl)butanoic acid is sourced from PubChem (CID 100963395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).