3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid

C12H19N3O4 — CID 34253360

IUPAC3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid
SMILESCc1ccnn1CCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C12H19N3O4/c1-10-2-5-13-15(10)9-8-14(6-3-11(16)17)7-4-12(18)19/h2,5H,3-4,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyOVHVPHPWWHLOII-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.44
Rot. Bonds9

About 3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid

3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid (PubChem CID 34253360) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid
PubChem CID34253360
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid
SMILESCc1ccnn1CCN(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C12H19N3O4/c1-10-2-5-13-15(10)9-8-14(6-3-11(16)17)7-4-12(18)19/h2,5H,3-4,6-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyOVHVPHPWWHLOII-UHFFFAOYSA-N
XLogP0.44
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid?
The IUPAC name of 3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid (CID 34253360) is 3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid.
What is the SMILES notation for 3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid?
The canonical SMILES for 3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid is Cc1ccnn1CCN(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid?
The InChIKey is OVHVPHPWWHLOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-10-2-5-13-15(10)9-8-14(6-3-11(16)17)7-4-12(18)19/h2,5H,3-4,6-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid?
3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-carboxyethyl-[2-(5-methylpyrazol-1-yl)ethyl]amino]propanoic acid is sourced from PubChem (CID 34253360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).