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

C9H15Cl2NO2 — CID 79173469

IUPAC3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(Cl)=CCl
InChIInChI=1S/C9H15Cl2NO2/c1-7(2)12(4-3-9(13)14)6-8(11)5-10/h5,7H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyBTMHCQKLHJEFEW-UHFFFAOYSA-N
MW240.13 g/mol
LogP2.49
Rot. Bonds6

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

3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid (PubChem CID 79173469) has the molecular formula C9H15Cl2NO2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid
PubChem CID79173469
Molecular FormulaC9H15Cl2NO2
Molecular Weight240.13 g/mol
Exact Mass239.05
IUPAC Name3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)CC(Cl)=CCl
InChIInChI=1S/C9H15Cl2NO2/c1-7(2)12(4-3-9(13)14)6-8(11)5-10/h5,7H,3-4,6H2,1-2H3,(H,13,14)
InChIKeyBTMHCQKLHJEFEW-UHFFFAOYSA-N
XLogP2.49
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid (CID 79173469) is 3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)CC(Cl)=CCl.
What is the InChIKey of 3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid?
The InChIKey is BTMHCQKLHJEFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Cl2NO2/c1-7(2)12(4-3-9(13)14)6-8(11)5-10/h5,7H,3-4,6H2,1-2H3,(H,13,14).
What are the key properties of 3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid?
3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid has a molecular weight of 240.13 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 79173469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).