(3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid

C13H20N4O2 — CID 26581763

IUPAC(3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid
SMILESC[C@@H]1CCCN(c2ncc([C@@H](N)CC(=O)O)cn2)C1
InChIInChI=1S/C13H20N4O2/c1-9-3-2-4-17(8-9)13-15-6-10(7-16-13)11(14)5-12(18)19/h6-7,9,11H,2-5,8,14H2,1H3,(H,18,19)/t9-,11+/m1/s1
InChIKeyJPPXWJJKQFMDRS-KOLCDFICSA-N
MW264.33 g/mol
LogP1.19
Rot. Bonds4

About (3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid

(3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid (PubChem CID 26581763) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid
PubChem CID26581763
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid
SMILESC[C@@H]1CCCN(c2ncc([C@@H](N)CC(=O)O)cn2)C1
InChIInChI=1S/C13H20N4O2/c1-9-3-2-4-17(8-9)13-15-6-10(7-16-13)11(14)5-12(18)19/h6-7,9,11H,2-5,8,14H2,1H3,(H,18,19)/t9-,11+/m1/s1
InChIKeyJPPXWJJKQFMDRS-KOLCDFICSA-N
XLogP1.19
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Pyrimidin-5-yl)propanoic acid
CID 17889103
(3R,5S)-5-[[(2E)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methylidene]hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155532305
(3R,5S)-5-[[(2E)-2-(pyrimidin-5-ylmethylidene)hydrazinyl]methyl]piperidine-3-carboxylic acid
CID 155556038
2-Amino-3-(pyrimidin-5-yl)propanoic acid dihydrochloride
CID 139022705
3-(2-Aminopyrimidin-5-yl)propanoic acid
CID 50897575
3-Amino-3-pyrimidin-5-yl-propionic acid
CID 17929675
(2S)-2-amino-3-(2-aminopyrimidin-5-yl)propanoic acid
CID 89847621
(3R)-1-[[2-(propan-2-ylamino)pyrimidin-5-yl]methyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97152625
t-Butyl 3-amino-3-(5-pyrimidinyl)propanoate trifluoroacetate salt
CID 18949152
2-Amino-3-(pyrimidin-5-yl)propanoic acid
CID 21813639
3-Amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 82620599
Tert-butyl 3-amino-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
CID 142754703

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid (CID 26581763) is (3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid is C[C@@H]1CCCN(c2ncc([C@@H](N)CC(=O)O)cn2)C1.
What is the InChIKey of (3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid?
The InChIKey is JPPXWJJKQFMDRS-KOLCDFICSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-9-3-2-4-17(8-9)13-15-6-10(7-16-13)11(14)5-12(18)19/h6-7,9,11H,2-5,8,14H2,1H3,(H,18,19)/t9-,11+/m1/s1.
What are the key properties of (3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid?
(3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid has a molecular weight of 264.33 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[2-[(3R)-3-methylpiperidin-1-yl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 26581763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).