2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid

C21H26N2O2 — CID 164642428

IUPAC2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid
SMILESC[C@@H](CCc1ccccc1)CNCc1ccc(C(=O)O)c(C2CC2)n1
InChIInChI=1S/C21H26N2O2/c1-15(7-8-16-5-3-2-4-6-16)13-22-14-18-11-12-19(21(24)25)20(23-18)17-9-10-17/h2-6,11-12,15,17,22H,7-10,13-14H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyIDRQUJACBNSMRS-HNNXBMFYSA-N
MW338.45 g/mol
LogP4.02
Rot. Bonds9

About 2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid

2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid (PubChem CID 164642428) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid
PubChem CID164642428
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid
SMILESC[C@@H](CCc1ccccc1)CNCc1ccc(C(=O)O)c(C2CC2)n1
InChIInChI=1S/C21H26N2O2/c1-15(7-8-16-5-3-2-4-6-16)13-22-14-18-11-12-19(21(24)25)20(23-18)17-9-10-17/h2-6,11-12,15,17,22H,7-10,13-14H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyIDRQUJACBNSMRS-HNNXBMFYSA-N
XLogP4.02
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid (CID 164642428) is 2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid is C[C@@H](CCc1ccccc1)CNCc1ccc(C(=O)O)c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid?
The InChIKey is IDRQUJACBNSMRS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-15(7-8-16-5-3-2-4-6-16)13-22-14-18-11-12-19(21(24)25)20(23-18)17-9-10-17/h2-6,11-12,15,17,22H,7-10,13-14H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of 2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid?
2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid has a molecular weight of 338.45 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-6-[[[(2S)-2-methyl-4-phenylbutyl]amino]methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 164642428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).