(2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid

C11H17N3O3 — CID 93057045

IUPAC(2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-2-3-5-9(11(16)17)13-10(15)8-14-7-4-6-12-14/h4,6-7,9H,2-3,5,8H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeySIWGFANBOIPCPY-VIFPVBQESA-N
MW239.27 g/mol
LogP0.64
Rot. Bonds7

About (2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid

(2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid (PubChem CID 93057045) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid
PubChem CID93057045
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)Cn1cccn1)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-2-3-5-9(11(16)17)13-10(15)8-14-7-4-6-12-14/h4,6-7,9H,2-3,5,8H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1
InChIKeySIWGFANBOIPCPY-VIFPVBQESA-N
XLogP0.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-pyrazol-1-ylethylamino)hexanoic acid
CID 103247140
4-methylsulfonyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43102610
(2S)-2-(3-aminopropanoylamino)hexanoic acid
CID 22212413
(2S)-2-(hexanoylamino)hexanoic acid
CID 22214794
(2S)-2-(3-oxobutanoylamino)hexanoic acid
CID 119089590
(2S)-2-[(2-pyrazol-1-ylpyridine-4-carbonyl)amino]hexanoic acid
CID 120614797
N-(1-hydroxy-4-methylpentan-3-yl)-2-pyrazol-1-ylacetamide
CID 103782364
2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
CID 43469805
(2S)-2-[[2-(4-ethylphenyl)acetyl]amino]hexanoic acid
CID 120615590
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-pyrazol-1-ylacetamide
CID 79252208
2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
CID 79792060
(2S)-2-[[2-(9-oxoacridin-10-yl)acetyl]amino]hexanoic acid
CID 40637276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid (CID 93057045) is (2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid is CCCC[C@H](NC(=O)Cn1cccn1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid?
The InChIKey is SIWGFANBOIPCPY-VIFPVBQESA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-3-5-9(11(16)17)13-10(15)8-14-7-4-6-12-14/h4,6-7,9H,2-3,5,8H2,1H3,(H,13,15)(H,16,17)/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid?
(2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-pyrazol-1-ylacetyl)amino]hexanoic acid is sourced from PubChem (CID 93057045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).