3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid

C9H16ClNO2 — CID 60833773

IUPAC3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid
SMILESC=C(Cl)CN(CCC(=O)O)C(C)C
InChIInChI=1S/C9H16ClNO2/c1-7(2)11(6-8(3)10)5-4-9(12)13/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyGHISTRWSZVMUFJ-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.92
Rot. Bonds6

About 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid

3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid (PubChem CID 60833773) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid
PubChem CID60833773
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid
SMILESC=C(Cl)CN(CCC(=O)O)C(C)C
InChIInChI=1S/C9H16ClNO2/c1-7(2)11(6-8(3)10)5-4-9(12)13/h7H,3-6H2,1-2H3,(H,12,13)
InChIKeyGHISTRWSZVMUFJ-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid (CID 60833773) is 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid is C=C(Cl)CN(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid?
The InChIKey is GHISTRWSZVMUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-7(2)11(6-8(3)10)5-4-9(12)13/h7H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid?
3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid has a molecular weight of 205.68 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloroprop-2-enyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 60833773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).