(2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid

C17H25N3O2 — CID 167496451

IUPAC(2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid
SMILESCn1ncc2ccc(CN[C@@H](CCC(C)(C)C)C(=O)O)cc21
InChIInChI=1S/C17H25N3O2/c1-17(2,3)8-7-14(16(21)22)18-10-12-5-6-13-11-19-20(4)15(13)9-12/h5-6,9,11,14,18H,7-8,10H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyCUTXNORDPROBPQ-AWEZNQCLSA-N
MW303.41 g/mol
LogP2.94
Rot. Bonds6

About (2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid

(2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid (PubChem CID 167496451) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid
PubChem CID167496451
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid
SMILESCn1ncc2ccc(CN[C@@H](CCC(C)(C)C)C(=O)O)cc21
InChIInChI=1S/C17H25N3O2/c1-17(2,3)8-7-14(16(21)22)18-10-12-5-6-13-11-19-20(4)15(13)9-12/h5-6,9,11,14,18H,7-8,10H2,1-4H3,(H,21,22)/t14-/m0/s1
InChIKeyCUTXNORDPROBPQ-AWEZNQCLSA-N
XLogP2.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.94
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-[(1-methylindazol-6-yl)methylamino]hexanoic acid?
The IUPAC name of (2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid (CID 167496451) is (2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid.
What is the SMILES notation for (2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid?
The canonical SMILES for (2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid is Cn1ncc2ccc(CN[C@@H](CCC(C)(C)C)C(=O)O)cc21.
What is the InChIKey of (2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid?
The InChIKey is CUTXNORDPROBPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-17(2,3)8-7-14(16(21)22)18-10-12-5-6-13-11-19-20(4)15(13)9-12/h5-6,9,11,14,18H,7-8,10H2,1-4H3,(H,21,22)/t14-/m0/s1.
What are the key properties of (2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid?
(2S)-5,5-dimethyl-2-[(1-methylindazol-6-yl)methylamino]hexanoic acid has a molecular weight of 303.41 g/mol, XLogP of 2.94, 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-[(1-methylindazol-6-yl)methylamino]hexanoic acid is sourced from PubChem (CID 167496451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).