2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid

C13H17NO3 — CID 91487972

IUPAC2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid
SMILESNCCC(CC=Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO3/c14-9-8-11(13(16)17)3-1-2-10-4-6-12(15)7-5-10/h1-2,4-7,11,15H,3,8-9,14H2,(H,16,17)
InChIKeyDKTBAMHHMKKEIE-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.85
Rot. Bonds6

About 2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid

2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid (PubChem CID 91487972) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid
PubChem CID91487972
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid
SMILESNCCC(CC=Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C13H17NO3/c14-9-8-11(13(16)17)3-1-2-10-4-6-12(15)7-5-10/h1-2,4-7,11,15H,3,8-9,14H2,(H,16,17)
InChIKeyDKTBAMHHMKKEIE-UHFFFAOYSA-N
XLogP1.85
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-2-(3-aminopropyl)-5-phenylpent-4-enoic acid
CID 104681285
6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 104681542
5-(4-hydroxyphenyl)pent-4-enoic acid
CID 67881983
(E)-5-phenyl-2-[2-(4-phenylmethoxyphenyl)ethyl]pent-4-enoic acid
CID 68653712
(2S)-6-amino-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 69482345
azane;(2S)-2,5-diaminopentanoic acid;4-hydroxybenzaldehyde
CID 161228325
2-[(3-fluorophenyl)methyl]-5-phenylpent-4-enoic acid
CID 79422053
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
CID 143525430
(2R)-2-[(S)-(4-fluoroanilino)-(4-hydroxyphenyl)methyl]-5-(4-fluorophenyl)pent-4-enoic acid
CID 91364166
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
2-amino-5-pyridin-4-ylpent-4-enoic acid
CID 67375664

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid?
The IUPAC name of 2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid (CID 91487972) is 2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid.
What is the SMILES notation for 2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid?
The canonical SMILES for 2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid is NCCC(CC=Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid?
The InChIKey is DKTBAMHHMKKEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c14-9-8-11(13(16)17)3-1-2-10-4-6-12(15)7-5-10/h1-2,4-7,11,15H,3,8-9,14H2,(H,16,17).
What are the key properties of 2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid?
2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-5-(4-hydroxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 91487972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).