(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid

C15H19NO4 — CID 115949663

IUPAC(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)OCC(=O)NCc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-11(2)20-10-14(17)16-9-13-5-3-4-12(8-13)6-7-15(18)19/h3-8,11H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b7-6+
InChIKeyRXMSMXRNQVOCPH-VOTSOKGWSA-N
MW277.32 g/mol
LogP1.83
Rot. Bonds7

About (E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 115949663) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID115949663
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C)OCC(=O)NCc1cccc(/C=C/C(=O)O)c1
InChIInChI=1S/C15H19NO4/c1-11(2)20-10-14(17)16-9-13-5-3-4-12(8-13)6-7-15(18)19/h3-8,11H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b7-6+
InChIKeyRXMSMXRNQVOCPH-VOTSOKGWSA-N
XLogP1.83
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-fluoro-3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 115949674
N-[(3-hydroxyphenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686889
N-[(3-aminophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112601877
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618
3-[3-[[(2-cyclopentylacetyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906141
3-[3-[(2-methylpropylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 77045144
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686762
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 71823217
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
3-[3-[[(1-methylpyrrole-2-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906046
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid (CID 115949663) is (E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid is CC(C)OCC(=O)NCc1cccc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is RXMSMXRNQVOCPH-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19NO4/c1-11(2)20-10-14(17)16-9-13-5-3-4-12(8-13)6-7-15(18)19/h3-8,11H,9-10H2,1-2H3,(H,16,17)(H,18,19)/b7-6+.
What are the key properties of (E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 277.32 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[(2-propan-2-yloxyacetyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115949663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).