(2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid

C16H29N3O2 — CID 162690079

IUPAC(2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid
SMILESCCCCCCC[C@H](NCc1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C16H29N3O2/c1-5-6-7-8-9-10-15(16(20)21)17-11-14-12(2)18-19(4)13(14)3/h15,17H,5-11H2,1-4H3,(H,20,21)/t15-/m0/s1
InChIKeyMSYHAMHSOYQYFT-HNNXBMFYSA-N
MW295.43 g/mol
LogP2.94
Rot. Bonds10

About (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid

(2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid (PubChem CID 162690079) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid.

Molecular Properties

Compound Name(2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid
PubChem CID162690079
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name(2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid
SMILESCCCCCCC[C@H](NCc1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C16H29N3O2/c1-5-6-7-8-9-10-15(16(20)21)17-11-14-12(2)18-19(4)13(14)3/h15,17H,5-11H2,1-4H3,(H,20,21)/t15-/m0/s1
InChIKeyMSYHAMHSOYQYFT-HNNXBMFYSA-N
XLogP2.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631474
2-methyl-1-octan-2-yl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782446
4-[(1,3,5-trimethylpyrazol-4-yl)methylamino]pentanoic acid
CID 79236312
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
CID 78911426
2-[[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]amino]pentanoic acid
CID 43631836
N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)nonan-2-amine
CID 105124668
(2R)-4-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 107828292
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
N-methyl-1-(1,3,5-trimethylpyrazol-4-yl)decan-2-amine
CID 105127854
N-propyl-1-(1,3,5-trimethylpyrazol-4-yl)nonan-3-amine
CID 105126410
1-(1,3,5-trimethylpyrazol-4-yl)undecan-2-one
CID 105086358
2-(benzylamino)nonanoic acid
CID 54889620

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid?
The IUPAC name of (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid (CID 162690079) is (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid.
What is the SMILES notation for (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid?
The canonical SMILES for (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid is CCCCCCC[C@H](NCc1c(C)nn(C)c1C)C(=O)O.
What is the InChIKey of (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid?
The InChIKey is MSYHAMHSOYQYFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-5-6-7-8-9-10-15(16(20)21)17-11-14-12(2)18-19(4)13(14)3/h15,17H,5-11H2,1-4H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid?
(2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid has a molecular weight of 295.43 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]nonanoic acid is sourced from PubChem (CID 162690079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).