3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid

C9H16N2O3 — CID 151702570

IUPAC3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid
SMILESCC(O)CN(CCC#N)CCC(=O)O
InChIInChI=1S/C9H16N2O3/c1-8(12)7-11(5-2-4-10)6-3-9(13)14/h8,12H,2-3,5-7H2,1H3,(H,13,14)
InChIKeyREXLRMGJJUZVCT-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.06
Rot. Bonds7

About 3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid

3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid (PubChem CID 151702570) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid
PubChem CID151702570
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid
SMILESCC(O)CN(CCC#N)CCC(=O)O
InChIInChI=1S/C9H16N2O3/c1-8(12)7-11(5-2-4-10)6-3-9(13)14/h8,12H,2-3,5-7H2,1H3,(H,13,14)
InChIKeyREXLRMGJJUZVCT-UHFFFAOYSA-N
XLogP0.06
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid?
The IUPAC name of 3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid (CID 151702570) is 3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid?
The canonical SMILES for 3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid is CC(O)CN(CCC#N)CCC(=O)O.
What is the InChIKey of 3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid?
The InChIKey is REXLRMGJJUZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-8(12)7-11(5-2-4-10)6-3-9(13)14/h8,12H,2-3,5-7H2,1H3,(H,13,14).
What are the key properties of 3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid?
3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid has a molecular weight of 200.24 g/mol, XLogP of 0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyanoethyl(2-hydroxypropyl)amino]propanoic acid is sourced from PubChem (CID 151702570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).