(2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid

C9H13N3O2 — CID 67928006

IUPAC(2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)c1cnc(N)nc1
InChIInChI=1S/C9H13N3O2/c1-5(2)7(8(13)14)6-3-11-9(10)12-4-6/h3-5,7H,1-2H3,(H,13,14)(H2,10,11,12)/t7-/m0/s1
InChIKeyQJXJQHFAFLCKAX-ZETCQYMHSA-N
MW195.22 g/mol
LogP0.88
Rot. Bonds3

About (2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid

(2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid (PubChem CID 67928006) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is (2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid
PubChem CID67928006
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name(2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid
SMILESCC(C)[C@H](C(=O)O)c1cnc(N)nc1
InChIInChI=1S/C9H13N3O2/c1-5(2)7(8(13)14)6-3-11-9(10)12-4-6/h3-5,7H,1-2H3,(H,13,14)(H2,10,11,12)/t7-/m0/s1
InChIKeyQJXJQHFAFLCKAX-ZETCQYMHSA-N
XLogP0.88
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid (CID 67928006) is (2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid is CC(C)[C@H](C(=O)O)c1cnc(N)nc1.
What is the InChIKey of (2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid?
The InChIKey is QJXJQHFAFLCKAX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-5(2)7(8(13)14)6-3-11-9(10)12-4-6/h3-5,7H,1-2H3,(H,13,14)(H2,10,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid?
(2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-aminopyrimidin-5-yl)-3-methylbutanoic acid is sourced from PubChem (CID 67928006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).