2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid

C12H14ClNO3 — CID 135145201

IUPAC2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid
SMILESCC(NC/C=C/c1cc(Cl)ccc1O)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-8(12(16)17)14-6-2-3-9-7-10(13)4-5-11(9)15/h2-5,7-8,14-15H,6H2,1H3,(H,16,17)/b3-2+
InChIKeyNLJDKROKPWUEIW-NSCUHMNNSA-N
MW255.70 g/mol
LogP2.12
Rot. Bonds5

About 2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid

2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid (PubChem CID 135145201) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is 2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid
PubChem CID135145201
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid
SMILESCC(NC/C=C/c1cc(Cl)ccc1O)C(=O)O
InChIInChI=1S/C12H14ClNO3/c1-8(12(16)17)14-6-2-3-9-7-10(13)4-5-11(9)15/h2-5,7-8,14-15H,6H2,1H3,(H,16,17)/b3-2+
InChIKeyNLJDKROKPWUEIW-NSCUHMNNSA-N
XLogP2.12
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid?
The IUPAC name of 2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid (CID 135145201) is 2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid.
What is the SMILES notation for 2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid?
The canonical SMILES for 2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid is CC(NC/C=C/c1cc(Cl)ccc1O)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid?
The InChIKey is NLJDKROKPWUEIW-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-8(12(16)17)14-6-2-3-9-7-10(13)4-5-11(9)15/h2-5,7-8,14-15H,6H2,1H3,(H,16,17)/b3-2+.
What are the key properties of 2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid?
2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid has a molecular weight of 255.70 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]amino]propanoic acid is sourced from PubChem (CID 135145201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).