3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid

C9H17NO3 — CID 82329616

IUPAC3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid
SMILESC=CCN(CCO)CC(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-10(5-6-11)7-8(2)9(12)13/h3,8,11H,1,4-7H2,2H3,(H,12,13)
InChIKeyYTUAAKDXDRNNES-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.19
Rot. Bonds7

About 3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid

3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid (PubChem CID 82329616) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid
PubChem CID82329616
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid
SMILESC=CCN(CCO)CC(C)C(=O)O
InChIInChI=1S/C9H17NO3/c1-3-4-10(5-6-11)7-8(2)9(12)13/h3,8,11H,1,4-7H2,2H3,(H,12,13)
InChIKeyYTUAAKDXDRNNES-UHFFFAOYSA-N
XLogP0.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid (CID 82329616) is 3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid is C=CCN(CCO)CC(C)C(=O)O.
What is the InChIKey of 3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid?
The InChIKey is YTUAAKDXDRNNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-3-4-10(5-6-11)7-8(2)9(12)13/h3,8,11H,1,4-7H2,2H3,(H,12,13).
What are the key properties of 3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid?
3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid has a molecular weight of 187.24 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(prop-2-enyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82329616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).