3-aminobutanoic acid

C8H18N2O4 — CID 89455934

IUPAC3-aminobutanoic acid
SMILESCC(N)CC(=O)O.CC(N)CC(=O)O
InChIInChI=1S/2C4H9NO2/c2*1-3(5)2-4(6)7/h2*3H,2,5H2,1H3,(H,6,7)
InChIKeyJXJNHQGKQPOMGW-UHFFFAOYSA-N
MW206.24 g/mol
LogP-0.38
Rot. Bonds4

About 3-aminobutanoic acid

3-aminobutanoic acid (PubChem CID 89455934) has the molecular formula C8H18N2O4 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-aminobutanoic acid.

Molecular Properties

Compound Name3-aminobutanoic acid
PubChem CID89455934
Molecular FormulaC8H18N2O4
Molecular Weight206.24 g/mol
Exact Mass206.13
IUPAC Name3-aminobutanoic acid
SMILESCC(N)CC(=O)O.CC(N)CC(=O)O
InChIInChI=1S/2C4H9NO2/c2*1-3(5)2-4(6)7/h2*3H,2,5H2,1H3,(H,6,7)
InChIKeyJXJNHQGKQPOMGW-UHFFFAOYSA-N
XLogP-0.38
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-aminobutanoic acid?
The IUPAC name of 3-aminobutanoic acid (CID 89455934) is 3-aminobutanoic acid.
What is the SMILES notation for 3-aminobutanoic acid?
The canonical SMILES for 3-aminobutanoic acid is CC(N)CC(=O)O.CC(N)CC(=O)O.
What is the InChIKey of 3-aminobutanoic acid?
The InChIKey is JXJNHQGKQPOMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H9NO2/c2*1-3(5)2-4(6)7/h2*3H,2,5H2,1H3,(H,6,7).
What are the key properties of 3-aminobutanoic acid?
3-aminobutanoic acid has a molecular weight of 206.24 g/mol, XLogP of -0.38, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminobutanoic acid is sourced from PubChem (CID 89455934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).