(2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid

C13H21N3O2 — CID 167496394

IUPAC(2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid
SMILESCC(C)(C)CC[C@H](NCc1ccncn1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-13(2,3)6-4-11(12(17)18)15-8-10-5-7-14-9-16-10/h5,7,9,11,15H,4,6,8H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyVOOLTVNUFBGNBR-NSHDSACASA-N
MW251.33 g/mol
LogP1.85
Rot. Bonds6

About (2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid

(2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid (PubChem CID 167496394) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid
PubChem CID167496394
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid
SMILESCC(C)(C)CC[C@H](NCc1ccncn1)C(=O)O
InChIInChI=1S/C13H21N3O2/c1-13(2,3)6-4-11(12(17)18)15-8-10-5-7-14-9-16-10/h5,7,9,11,15H,4,6,8H2,1-3H3,(H,17,18)/t11-/m0/s1
InChIKeyVOOLTVNUFBGNBR-NSHDSACASA-N
XLogP1.85
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid (CID 167496394) is (2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid is CC(C)(C)CC[C@H](NCc1ccncn1)C(=O)O.
What is the InChIKey of (2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid?
The InChIKey is VOOLTVNUFBGNBR-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3O2/c1-13(2,3)6-4-11(12(17)18)15-8-10-5-7-14-9-16-10/h5,7,9,11,15H,4,6,8H2,1-3H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid?
(2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5,5-dimethyl-2-(pyrimidin-4-ylmethylamino)hexanoic acid is sourced from PubChem (CID 167496394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).