6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid

C12H20N4O3 — CID 115290306

IUPAC6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid
SMILESCn1cc(C(N)C(=O)NCCCCCC(=O)O)cn1
InChIInChI=1S/C12H20N4O3/c1-16-8-9(7-15-16)11(13)12(19)14-6-4-2-3-5-10(17)18/h7-8,11H,2-6,13H2,1H3,(H,14,19)(H,17,18)
InChIKeyWHLCIELEUSAXIH-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.18
Rot. Bonds8

About 6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid

6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid (PubChem CID 115290306) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid
PubChem CID115290306
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid
SMILESCn1cc(C(N)C(=O)NCCCCCC(=O)O)cn1
InChIInChI=1S/C12H20N4O3/c1-16-8-9(7-15-16)11(13)12(19)14-6-4-2-3-5-10(17)18/h7-8,11H,2-6,13H2,1H3,(H,14,19)(H,17,18)
InChIKeyWHLCIELEUSAXIH-UHFFFAOYSA-N
XLogP0.18
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]pentanamide
CID 114162023
2-amino-N-(7-methyloctyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290422
2-amino-N-(3-aminopropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290433
2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]acetic acid
CID 115290299
N-(2-acetamidoethyl)-2-amino-2-(1-methylpyrazol-4-yl)acetamide
CID 113279811
2-amino-N-(3-ethoxypropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289645
2-amino-2-(1-methylpyrazol-4-yl)-N-(2-propan-2-yloxyethyl)acetamide
CID 104761168
2-amino-N-but-3-ynyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115290756
2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115360077
2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 115430335
2-amino-N-[3-(2-methylpiperidin-1-yl)propyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115289585
2-amino-N-(3-ethyl-2-hydroxypentyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 106286706

Frequently Asked Questions

What is the IUPAC name of 6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid?
The IUPAC name of 6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid (CID 115290306) is 6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid?
The canonical SMILES for 6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid is Cn1cc(C(N)C(=O)NCCCCCC(=O)O)cn1.
What is the InChIKey of 6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid?
The InChIKey is WHLCIELEUSAXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-16-8-9(7-15-16)11(13)12(19)14-6-4-2-3-5-10(17)18/h7-8,11H,2-6,13H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid?
6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid has a molecular weight of 268.32 g/mol, XLogP of 0.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid is sourced from PubChem (CID 115290306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).