(2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid

C13H23N3O2 — CID 167496355

IUPAC(2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid
SMILESCn1nccc1CN[C@@H](CCC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23N3O2/c1-13(2,3)7-5-11(12(17)18)14-9-10-6-8-15-16(10)4/h6,8,11,14H,5,7,9H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyNOFNELPCDFIODG-NSHDSACASA-N
MW253.35 g/mol
LogP1.79
Rot. Bonds6

About (2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid

(2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid (PubChem CID 167496355) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid
PubChem CID167496355
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid
SMILESCn1nccc1CN[C@@H](CCC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23N3O2/c1-13(2,3)7-5-11(12(17)18)14-9-10-6-8-15-16(10)4/h6,8,11,14H,5,7,9H2,1-4H3,(H,17,18)/t11-/m0/s1
InChIKeyNOFNELPCDFIODG-NSHDSACASA-N
XLogP1.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.79
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-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid (CID 167496355) is (2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid is Cn1nccc1CN[C@@H](CCC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid?
The InChIKey is NOFNELPCDFIODG-NSHDSACASA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)7-5-11(12(17)18)14-9-10-6-8-15-16(10)4/h6,8,11,14H,5,7,9H2,1-4H3,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid?
(2S)-5,5-dimethyl-2-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid has a molecular weight of 253.35 g/mol, XLogP of 1.79, 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-[(2-methylpyrazol-3-yl)methylamino]hexanoic acid is sourced from PubChem (CID 167496355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).