2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid

C13H13NO6 — CID 77003605

IUPAC2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C13H13NO6/c15-10-4-1-9(2-5-10)3-6-11(16)14(7-12(17)18)8-13(19)20/h1-6,15H,7-8H2,(H,17,18)(H,19,20)
InChIKeyJIRXQNPQXVMLDL-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.40
Rot. Bonds6

About 2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid

2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 77003605) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
PubChem CID77003605
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C13H13NO6/c15-10-4-1-9(2-5-10)3-6-11(16)14(7-12(17)18)8-13(19)20/h1-6,15H,7-8H2,(H,17,18)(H,19,20)
InChIKeyJIRXQNPQXVMLDL-UHFFFAOYSA-N
XLogP0.40
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid
CID 107434261
2-[2-(dimethylamino)ethyl-[(E)-3-phenylprop-2-enoyl]amino]acetic acid
CID 103802756
(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
2-[3-(4-ethylphenyl)prop-2-enoyl-prop-2-enylamino]acetic acid
CID 79262075
2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-propylamino]acetic acid
CID 61012497
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-3-(4-hydroxyphenyl)-N-methyl-N-phenylprop-2-enamide
CID 84552100
ethyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-prop-2-enylamino]acetate
CID 115538904
3-(4-hydroxyphenyl)propanoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 70212366
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710
2-[3-(4-hydroxyphenyl)prop-2-enoyl-methylamino]butanoic acid
CID 76930543

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid (CID 77003605) is 2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of 2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is JIRXQNPQXVMLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c15-10-4-1-9(2-5-10)3-6-11(16)14(7-12(17)18)8-13(19)20/h1-6,15H,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid?
2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 279.25 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 77003605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).