(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid

C13H14N2O4 — CID 109375129

IUPAC(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCN(CC(N)=O)C(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14N2O4/c1-15(8-11(14)16)13(19)10-5-2-9(3-6-10)4-7-12(17)18/h2-7H,8H2,1H3,(H2,14,16)(H,17,18)/b7-4+
InChIKeySXZUZKUGOIWJHQ-QPJJXVBHSA-N
MW262.27 g/mol
LogP0.34
Rot. Bonds5

About (E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid

(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid (PubChem CID 109375129) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is (E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
PubChem CID109375129
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid
SMILESCN(CC(N)=O)C(=O)c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C13H14N2O4/c1-15(8-11(14)16)13(19)10-5-2-9(3-6-10)4-7-12(17)18/h2-7H,8H2,1H3,(H2,14,16)(H,17,18)/b7-4+
InChIKeySXZUZKUGOIWJHQ-QPJJXVBHSA-N
XLogP0.34
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.34
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

3-[4-[methyl(propyl)carbamoyl]phenyl]prop-2-enoic acid
CID 54971533
4-[(2-amino-2-oxoethyl)-methylcarbamoyl]benzoic acid
CID 43452627
(E)-3-[4-[2-methoxyethyl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 109375254
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
4-amino-N-(2-amino-2-oxoethyl)-N-methylbenzamide
CID 43373883
(E)-3-[4-[methyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 94231065
(E)-3-[4-[1-hydroxypropan-2-yl(methyl)carbamoyl]phenyl]prop-2-enoic acid
CID 104553923
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912201
3-[4-[2-methylpropyl(propan-2-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 76912119
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
(E)-3-(4-propanoylphenyl)prop-2-enoic acid
CID 18348058
(E)-3-[4-(ethylcarbamoyl)phenyl]prop-2-enoic acid
CID 22113252

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid (CID 109375129) is (E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid is CN(CC(N)=O)C(=O)c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid?
The InChIKey is SXZUZKUGOIWJHQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-15(8-11(14)16)13(19)10-5-2-9(3-6-10)4-7-12(17)18/h2-7H,8H2,1H3,(H2,14,16)(H,17,18)/b7-4+.
What are the key properties of (E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid has a molecular weight of 262.27 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-amino-2-oxoethyl)-methylcarbamoyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).