3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid

C16H21NO6 — CID 175588100

IUPAC3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=C(O)C(Cc1ccc(O)cc1)NCC1CO1
InChIInChI=1S/C12H15NO4.C4H6O2/c14-9-3-1-8(2-4-9)5-11(12(15)16)13-6-10-7-17-10;1-3(2)4(5)6/h1-4,10-11,13-14H,5-7H2,(H,15,16);1H2,2H3,(H,5,6)
InChIKeyZZISYURJUDZEFS-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.02
Rot. Bonds7

About 3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid

3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid (PubChem CID 175588100) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid
PubChem CID175588100
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.O=C(O)C(Cc1ccc(O)cc1)NCC1CO1
InChIInChI=1S/C12H15NO4.C4H6O2/c14-9-3-1-8(2-4-9)5-11(12(15)16)13-6-10-7-17-10;1-3(2)4(5)6/h1-4,10-11,13-14H,5-7H2,(H,15,16);1H2,2H3,(H,5,6)
InChIKeyZZISYURJUDZEFS-UHFFFAOYSA-N
XLogP1.02
TPSA119.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 167825475
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(2R)-3-(4-hydroxyphenyl)-2-[(5-methyloxolane-3-carbonyl)amino]propanoic acid
CID 104979109
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]astatine
CID 175700349
(2S)-2-(hexylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54571397
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid
CID 79754853
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
2-(cyclopentylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 18352519
(2S)-3-(4-hydroxyphenyl)-2-(propan-2-ylsulfonylamino)propanoic acid
CID 61144542
methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate
CID 139911220
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylcyclobutyl)carbamoylamino]propanoic acid
CID 104861573

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid (CID 175588100) is 3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid is C=C(C)C(=O)O.O=C(O)C(Cc1ccc(O)cc1)NCC1CO1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid?
The InChIKey is ZZISYURJUDZEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4.C4H6O2/c14-9-3-1-8(2-4-9)5-11(12(15)16)13-6-10-7-17-10;1-3(2)4(5)6/h1-4,10-11,13-14H,5-7H2,(H,15,16);1H2,2H3,(H,5,6).
What are the key properties of 3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid?
3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid has a molecular weight of 323.35 g/mol, XLogP of 1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-(oxiran-2-ylmethylamino)propanoic acid;2-methylprop-2-enoic acid is sourced from PubChem (CID 175588100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).