(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid

C14H17NO4 — CID 107580250

IUPAC(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid
SMILESCOC(C)C(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-9-6-11(4-5-13(16)17)8-12(7-9)15-14(18)10(2)19-3/h4-8,10H,1-3H3,(H,15,18)(H,16,17)/b5-4+
InChIKeyJEBKAJWVSPMLPH-SNAWJCMRSA-N
MW263.29 g/mol
LogP2.07
Rot. Bonds5

About (E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid

(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid (PubChem CID 107580250) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid
PubChem CID107580250
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid
SMILESCOC(C)C(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1
InChIInChI=1S/C14H17NO4/c1-9-6-11(4-5-13(16)17)8-12(7-9)15-14(18)10(2)19-3/h4-8,10H,1-3H3,(H,15,18)(H,16,17)/b5-4+
InChIKeyJEBKAJWVSPMLPH-SNAWJCMRSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.07
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-[3-(2,3-dimethylbutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580206
(E)-3-[3-methyl-5-(propylcarbamoylamino)phenyl]prop-2-enoic acid
CID 107580334
(E)-3-[3-(4-ethoxybutanoylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580033
(E)-3-[3,5-dibromo-4-[1-(methylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 107739291
(E)-3-[3-methyl-5-[(2-methylfuran-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 107580197
(E)-3-[3-(furan-2-carbonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580193
(E)-3-[3-(butylsulfonylamino)-5-methylphenyl]prop-2-enoic acid
CID 107580382
(E)-3-[4-[(2-methoxypropanoylamino)methyl]phenyl]prop-2-enoic acid
CID 113374831
(2R)-2-methoxy-N-phenylpropanamide
CID 11805321
(2S)-N-(3,5-dimethylphenyl)-2-(3-methylphenoxy)propanamide
CID 2168120
N-(3,5-dichloro-4-hydroxyphenyl)-2-methoxypropanamide
CID 115875463
N-(3,5-dimethylphenyl)-2-(4-methylphenoxy)propanamide
CID 4928504

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid (CID 107580250) is (E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid is COC(C)C(=O)Nc1cc(C)cc(/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid?
The InChIKey is JEBKAJWVSPMLPH-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-6-11(4-5-13(16)17)8-12(7-9)15-14(18)10(2)19-3/h4-8,10H,1-3H3,(H,15,18)(H,16,17)/b5-4+.
What are the key properties of (E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid?
(E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid has a molecular weight of 263.29 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-methoxypropanoylamino)-5-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 107580250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).