2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid

C13H17NO3 — CID 143493409

IUPAC2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid
SMILESC/C=C/COc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-2-3-8-17-11-6-4-10(5-7-11)9-12(14)13(15)16/h2-7,12H,8-9,14H2,1H3,(H,15,16)/b3-2+
InChIKeyJEANESFYNISDFG-NSCUHMNNSA-N
MW235.28 g/mol
LogP1.60
Rot. Bonds6

About 2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid

2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid (PubChem CID 143493409) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid
PubChem CID143493409
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid
SMILESC/C=C/COc1ccc(CC(N)C(=O)O)cc1
InChIInChI=1S/C13H17NO3/c1-2-3-8-17-11-6-4-10(5-7-11)9-12(14)13(15)16/h2-7,12H,8-9,14H2,1H3,(H,15,16)/b3-2+
InChIKeyJEANESFYNISDFG-NSCUHMNNSA-N
XLogP1.60
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(E)-but-2-enoxy]phenyl]butan-2-amine
CID 60907948
(3S)-3-amino-4-(4-prop-2-enoxyphenyl)butan-2-one
CID 170070468
(2R)-2-amino-3-[4-(methylsulfanylmethoxy)phenyl]propanoic acid
CID 144552252
(2R)-2-amino-3-[4-(2-(18F)fluoroethoxy)phenyl]propanoic acid
CID 11499578
2-amino-3-[4-(3-methylbutoxy)phenyl]propanoic acid;hydrochloride
CID 118157824
(2S)-2-amino-3-(4-methoxyphenyl)propanoic acid;hydrochloride
CID 24802313
but-2-enyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 175043872
CID 88967264
CID 88967264
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984
(2S)-2-amino-3-[4-(4-aminobutoxy)phenyl]propanoic acid
CID 142948465
2-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 23285642
(2S)-2-amino-3-[4-(3-fluoropropoxy)phenyl]propanoic acid;hydrochloride
CID 118157791

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid (CID 143493409) is 2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid is C/C=C/COc1ccc(CC(N)C(=O)O)cc1.
What is the InChIKey of 2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid?
The InChIKey is JEANESFYNISDFG-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-3-8-17-11-6-4-10(5-7-11)9-12(14)13(15)16/h2-7,12H,8-9,14H2,1H3,(H,15,16)/b3-2+.
What are the key properties of 2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid?
2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(E)-but-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 143493409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).