3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid

C12H20N4O4 — CID 103159909

IUPAC3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
SMILESCOC(CNC(=O)NCCCn1cccn1)CC(=O)O
InChIInChI=1S/C12H20N4O4/c1-20-10(8-11(17)18)9-14-12(19)13-4-2-6-16-7-3-5-15-16/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyPEXQNOYNHXHWJE-UHFFFAOYSA-N
MW284.32 g/mol
LogP0.06
Rot. Bonds9

About 3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid

3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid (PubChem CID 103159909) has the molecular formula C12H20N4O4 and a molecular weight of 284.32 g/mol. Its IUPAC name is 3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
PubChem CID103159909
Molecular FormulaC12H20N4O4
Molecular Weight284.32 g/mol
Exact Mass284.15
IUPAC Name3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid
SMILESCOC(CNC(=O)NCCCn1cccn1)CC(=O)O
InChIInChI=1S/C12H20N4O4/c1-20-10(8-11(17)18)9-14-12(19)13-4-2-6-16-7-3-5-15-16/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,17,18)(H2,13,14,19)
InChIKeyPEXQNOYNHXHWJE-UHFFFAOYSA-N
XLogP0.06
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.06
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

2-hydroxy-3-(3-pyrazol-1-ylpropylcarbamoylamino)propanoic acid
CID 113413056
4-amino-3-methoxy-N-(3-pyrazol-1-ylpropyl)butanamide
CID 103156610
1-(2-hydroxypentyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 111337992
4-[(4-amino-4-oxobutyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158686
3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid
CID 103159174
3-methoxy-4-(4-methoxybutylcarbamoylamino)butanoic acid
CID 103159129
4-(3-butoxypropylcarbamoylamino)-3-methoxybutanoic acid
CID 103159975
3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
CID 51077805
2-methyl-3-pyrazol-1-yl-N-(3-pyrazol-1-ylpropyl)propanamide
CID 131920894
4-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methoxybutanoic acid
CID 103158622
3-methoxy-4-(4-propan-2-yloxybutylcarbamoylamino)butanoic acid
CID 106004522
4-(2-butoxyethylcarbamoylamino)-3-methoxybutanoic acid
CID 103159167

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid (CID 103159909) is 3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid is COC(CNC(=O)NCCCn1cccn1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid?
The InChIKey is PEXQNOYNHXHWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4/c1-20-10(8-11(17)18)9-14-12(19)13-4-2-6-16-7-3-5-15-16/h3,5,7,10H,2,4,6,8-9H2,1H3,(H,17,18)(H2,13,14,19).
What are the key properties of 3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid?
3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid has a molecular weight of 284.32 g/mol, XLogP of 0.06, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(3-pyrazol-1-ylpropylcarbamoylamino)butanoic acid is sourced from PubChem (CID 103159909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).