(E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid

C14H17NO4 — CID 113374831

IUPAC(E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid
SMILESCOC(C)C(=O)NCc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-10(19-2)14(18)15-9-12-5-3-11(4-6-12)7-8-13(16)17/h3-8,10H,9H2,1-2H3,(H,15,18)(H,16,17)/b8-7+
InChIKeySEWRFMPTBQFKMU-BQYQJAHWSA-N
MW263.29 g/mol
LogP1.44
Rot. Bonds6

About (E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid (PubChem CID 113374831) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid
PubChem CID113374831
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid
SMILESCOC(C)C(=O)NCc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C14H17NO4/c1-10(19-2)14(18)15-9-12-5-3-11(4-6-12)7-8-13(16)17/h3-8,10H,9H2,1-2H3,(H,15,18)(H,16,17)/b8-7+
InChIKeySEWRFMPTBQFKMU-BQYQJAHWSA-N
XLogP1.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.44
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-[(propan-2-ylcarbamoylamino)methyl]phenyl]prop-2-enoic acid
CID 109375013
N-[(4-hydroxyphenyl)methyl]-2-methoxypropanamide
CID 115588691
2-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 112685779
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187421
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867947
(E)-N-benzyl-3-[4-(2-methylpropyl)phenyl]prop-2-enamide
CID 6019548
3-[4-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]phenyl]prop-2-enoic acid
CID 76906712
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
3-[4-[(2-methoxyethylsulfonylamino)methyl]phenyl]prop-2-enoic acid
CID 76912727

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid (CID 113374831) is (E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid is COC(C)C(=O)NCc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid?
The InChIKey is SEWRFMPTBQFKMU-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-10(19-2)14(18)15-9-12-5-3-11(4-6-12)7-8-13(16)17/h3-8,10H,9H2,1-2H3,(H,15,18)(H,16,17)/b8-7+.
What are the key properties of (E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 113374831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).