2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid

C11H18N4O3 — CID 106035702

IUPAC2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid
SMILESCC(=O)NC(CNCc1cnn(C)c1C)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-7-9(5-13-15(7)3)4-12-6-10(11(17)18)14-8(2)16/h5,10,12H,4,6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyZVQODDXISXJDLC-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.59
Rot. Bonds6

About 2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid

2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid (PubChem CID 106035702) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid
PubChem CID106035702
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid
SMILESCC(=O)NC(CNCc1cnn(C)c1C)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-7-9(5-13-15(7)3)4-12-6-10(11(17)18)14-8(2)16/h5,10,12H,4,6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyZVQODDXISXJDLC-UHFFFAOYSA-N
XLogP-0.59
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropanoic acid
CID 106035596
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methylpropanamide
CID 106044659
N-[2-[(1,5-dimethylpyrazol-4-yl)methylamino]ethyl]acetamide
CID 79579132
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentanoic acid
CID 79579169
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 126964678
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid
CID 106037684
(2R)-5-amino-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 106037774
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-N-methylacetamide
CID 79578533
1-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentan-2-ol
CID 109480929
(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106037970
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methoxypropan-1-amine
CID 102696485
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid (CID 106035702) is 2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid is CC(=O)NC(CNCc1cnn(C)c1C)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid?
The InChIKey is ZVQODDXISXJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7-9(5-13-15(7)3)4-12-6-10(11(17)18)14-8(2)16/h5,10,12H,4,6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid?
2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of -0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 106035702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).