(2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid

C13H21N3O2 — CID 122050450

IUPAC(2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid
SMILESCCc1cc(N[C@H](C(=O)O)[C@@H](C)CC)nc(C)n1
InChIInChI=1S/C13H21N3O2/c1-5-8(3)12(13(17)18)16-11-7-10(6-2)14-9(4)15-11/h7-8,12H,5-6H2,1-4H3,(H,17,18)(H,14,15,16)/t8-,12-/m0/s1
InChIKeyIFKWDMBWJBEXJJ-UFBFGSQYSA-N
MW251.33 g/mol
LogP2.26
Rot. Bonds6

About (2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid

(2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid (PubChem CID 122050450) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid
PubChem CID122050450
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid
SMILESCCc1cc(N[C@H](C(=O)O)[C@@H](C)CC)nc(C)n1
InChIInChI=1S/C13H21N3O2/c1-5-8(3)12(13(17)18)16-11-7-10(6-2)14-9(4)15-11/h7-8,12H,5-6H2,1-4H3,(H,17,18)(H,14,15,16)/t8-,12-/m0/s1
InChIKeyIFKWDMBWJBEXJJ-UFBFGSQYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid (CID 122050450) is (2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid is CCc1cc(N[C@H](C(=O)O)[C@@H](C)CC)nc(C)n1.
What is the InChIKey of (2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid?
The InChIKey is IFKWDMBWJBEXJJ-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-8(3)12(13(17)18)16-11-7-10(6-2)14-9(4)15-11/h7-8,12H,5-6H2,1-4H3,(H,17,18)(H,14,15,16)/t8-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 122050450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).