(2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid

C14H25N3O2 — CID 166302035

IUPAC(2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)Cc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-7-11(13(18)19)16(5)8-10-9-17(6)15-12(10)14(2,3)4/h9,11H,7-8H2,1-6H3,(H,18,19)/t11-/m0/s1
InChIKeyOKZSEYALAIUZSX-NSHDSACASA-N
MW267.37 g/mol
LogP2.01
Rot. Bonds5

About (2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid

(2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid (PubChem CID 166302035) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is (2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid
PubChem CID166302035
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name(2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid
SMILESCC[C@@H](C(=O)O)N(C)Cc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C14H25N3O2/c1-7-11(13(18)19)16(5)8-10-9-17(6)15-12(10)14(2,3)4/h9,11H,7-8H2,1-6H3,(H,18,19)/t11-/m0/s1
InChIKeyOKZSEYALAIUZSX-NSHDSACASA-N
XLogP2.01
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid?
The IUPAC name of (2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid (CID 166302035) is (2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid.
What is the SMILES notation for (2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid?
The canonical SMILES for (2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid is CC[C@@H](C(=O)O)N(C)Cc1cn(C)nc1C(C)(C)C.
What is the InChIKey of (2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid?
The InChIKey is OKZSEYALAIUZSX-NSHDSACASA-N. The full InChI is InChI=1S/C14H25N3O2/c1-7-11(13(18)19)16(5)8-10-9-17(6)15-12(10)14(2,3)4/h9,11H,7-8H2,1-6H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid?
(2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 166302035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).