2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid

C13H15NO3 — CID 81318038

IUPAC2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid
SMILESC/C=C/C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H15NO3/c1-2-5-12(15)14-9-11-7-4-3-6-10(11)8-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b5-2+
InChIKeyLBOIZQUPSLSBQC-GORDUTHDSA-N
MW233.27 g/mol
LogP1.51
Rot. Bonds5

About 2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid

2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid (PubChem CID 81318038) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid
PubChem CID81318038
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid
SMILESC/C=C/C(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C13H15NO3/c1-2-5-12(15)14-9-11-7-4-3-6-10(11)8-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b5-2+
InChIKeyLBOIZQUPSLSBQC-GORDUTHDSA-N
XLogP1.51
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(methoxymethyl)phenyl]methyl]but-2-enamide
CID 112725954
2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81317762
2-[2-(but-2-enoylamino)ethyl]benzoic acid
CID 77022980
2-[2-[(2-aminopropanoylamino)methyl]phenyl]acetic acid
CID 81318490
(E)-N-(pyridin-2-ylmethyl)but-2-enamide
CID 110459675
(E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide
CID 163691030
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
2-[2-[[(3,4-dimethylpyrrolidine-1-carbonyl)amino]methyl]phenyl]acetic acid
CID 81311304
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336
(E)-4-[(2-fluorophenyl)methylamino]-4-oxobut-2-enoic acid
CID 43397099
2-[2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]phenyl]acetic acid
CID 81318494
CID 172781001
CID 172781001

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid (CID 81318038) is 2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid is C/C=C/C(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid?
The InChIKey is LBOIZQUPSLSBQC-GORDUTHDSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-5-12(15)14-9-11-7-4-3-6-10(11)8-13(16)17/h2-7H,8-9H2,1H3,(H,14,15)(H,16,17)/b5-2+.
What are the key properties of 2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid?
2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid has a molecular weight of 233.27 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(E)-but-2-enoyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 81318038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).