(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid

C14H23N3O2 — CID 122062726

IUPAC(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1nccc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C14H23N3O2/c1-5-6-7-10(12(18)19)16-13-15-9-8-11(17-13)14(2,3)4/h8-10H,5-7H2,1-4H3,(H,18,19)(H,15,16,17)/t10-/m0/s1
InChIKeyGQPNYKAPRNLQQI-JTQLQIEISA-N
MW265.36 g/mol
LogP2.83
Rot. Bonds6

About (2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid

(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid (PubChem CID 122062726) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid
PubChem CID122062726
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid
SMILESCCCC[C@H](Nc1nccc(C(C)(C)C)n1)C(=O)O
InChIInChI=1S/C14H23N3O2/c1-5-6-7-10(12(18)19)16-13-15-9-8-11(17-13)14(2,3)4/h8-10H,5-7H2,1-4H3,(H,18,19)(H,15,16,17)/t10-/m0/s1
InChIKeyGQPNYKAPRNLQQI-JTQLQIEISA-N
XLogP2.83
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylpyrimidin-2-yl)amino]hexanoic acid
CID 62959796
(2S)-2-[(2-methylpyrimidin-4-yl)amino]hexanoic acid
CID 122062830
(2S)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)amino]hexanoic acid
CID 122062788
4-methyl-2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 64584680
2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122060352
(2S)-2-[(2-propan-2-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122062866
2-[[4-[ethyl(methyl)amino]pyrimidin-2-yl]amino]pentanoic acid
CID 135088959
2-[(2-phenylpyrimidin-4-yl)amino]hexanoic acid
CID 122060341
2-[(4-propan-2-yloxypyrimidin-2-yl)amino]pentanoic acid
CID 112635985
(2S)-2-[(5-bromo-4-methoxypyrimidin-2-yl)amino]hexanoic acid
CID 122062838
2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pentanoic acid
CID 104683281
2-[(7-hydroxyisoquinolin-1-yl)amino]hexanoic acid
CID 106535962

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid (CID 122062726) is (2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid is CCCC[C@H](Nc1nccc(C(C)(C)C)n1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid?
The InChIKey is GQPNYKAPRNLQQI-JTQLQIEISA-N. The full InChI is InChI=1S/C14H23N3O2/c1-5-6-7-10(12(18)19)16-13-15-9-8-11(17-13)14(2,3)4/h8-10H,5-7H2,1-4H3,(H,18,19)(H,15,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid?
(2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid has a molecular weight of 265.36 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylpyrimidin-2-yl)amino]hexanoic acid is sourced from PubChem (CID 122062726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).