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

C14H23N3O2 — CID 122050557

IUPAC(2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid
SMILESCCc1cc(CC)nc(N[C@H](C(=O)O)[C@@H](C)CC)n1
InChIInChI=1S/C14H23N3O2/c1-5-9(4)12(13(18)19)17-14-15-10(6-2)8-11(7-3)16-14/h8-9,12H,5-7H2,1-4H3,(H,18,19)(H,15,16,17)/t9-,12-/m0/s1
InChIKeyKSLLHDRTQFSSMC-CABZTGNLSA-N
MW265.36 g/mol
LogP2.51
Rot. Bonds7

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

(2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid (PubChem CID 122050557) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid
PubChem CID122050557
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid
SMILESCCc1cc(CC)nc(N[C@H](C(=O)O)[C@@H](C)CC)n1
InChIInChI=1S/C14H23N3O2/c1-5-9(4)12(13(18)19)17-14-15-10(6-2)8-11(7-3)16-14/h8-9,12H,5-7H2,1-4H3,(H,18,19)(H,15,16,17)/t9-,12-/m0/s1
InChIKeyKSLLHDRTQFSSMC-CABZTGNLSA-N
XLogP2.51
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 122050450
(2S,3S)-3-methyl-2-[(5-nitropyrimidin-2-yl)amino]pentanoic acid
CID 122050395
(2S,3S)-3-methyl-2-[(2-methyl-4-pyridinyl)amino]pentanoic acid
CID 120964592
2-[(3,6-dichloropyridazin-4-yl)amino]-3-methylpentanoic acid
CID 135393300
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-methylbutanoic acid
CID 122049707
2-[(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)amino]-3-methylpentanoic acid
CID 6487537
(2S,3S)-3-methyl-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]pentanoic acid
CID 120964651
2-[(3,5-dimethylphenyl)sulfonylamino]-3-methylpentanoic acid
CID 60641481
(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]pentanoic acid
CID 122050380
(2S,3S)-3-methyl-2-[(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]pentanoic acid
CID 120964625
(2S,3S)-2-[(6-fluoro-1-methylbenzimidazol-2-yl)amino]-3-methylpentanoic acid
CID 122050564
(2S,3S)-3-methyl-2-(4-methylsulfonylanilino)pentanoic acid
CID 122050364

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid (CID 122050557) is (2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid is CCc1cc(CC)nc(N[C@H](C(=O)O)[C@@H](C)CC)n1.
What is the InChIKey of (2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid?
The InChIKey is KSLLHDRTQFSSMC-CABZTGNLSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-9(4)12(13(18)19)17-14-15-10(6-2)8-11(7-3)16-14/h8-9,12H,5-7H2,1-4H3,(H,18,19)(H,15,16,17)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid?
(2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid has a molecular weight of 265.36 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(4,6-diethylpyrimidin-2-yl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 122050557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).