3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid

C9H16ClNO2 — CID 60833610

IUPAC3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(C/C=C/Cl)CCC(=O)O
InChIInChI=1S/C9H16ClNO2/c1-8(2)11(6-3-5-10)7-4-9(12)13/h3,5,8H,4,6-7H2,1-2H3,(H,12,13)/b5-3+
InChIKeyYPZNKEBMBDZEMT-HWKANZROSA-N
MW205.69 g/mol
LogP1.92
Rot. Bonds6

About 3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid

3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid (PubChem CID 60833610) has the molecular formula C9H16ClNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is 3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid
PubChem CID60833610
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Name3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid
SMILESCC(C)N(C/C=C/Cl)CCC(=O)O
InChIInChI=1S/C9H16ClNO2/c1-8(2)11(6-3-5-10)7-4-9(12)13/h3,5,8H,4,6-7H2,1-2H3,(H,12,13)/b5-3+
InChIKeyYPZNKEBMBDZEMT-HWKANZROSA-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 ≤ 500205.69
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-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid (CID 60833610) is 3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid is CC(C)N(C/C=C/Cl)CCC(=O)O.
What is the InChIKey of 3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid?
The InChIKey is YPZNKEBMBDZEMT-HWKANZROSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-8(2)11(6-3-5-10)7-4-9(12)13/h3,5,8H,4,6-7H2,1-2H3,(H,12,13)/b5-3+.
What are the key properties of 3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid?
3-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid has a molecular weight of 205.69 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-[[(E)-3-chloroprop-2-enyl]-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60833610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).