2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid

C13H13ClN2O4 — CID 107434261

IUPAC2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O4/c14-10-4-1-9(2-5-10)3-6-12(18)16(7-11(15)17)8-13(19)20/h1-6H,7-8H2,(H2,15,17)(H,19,20)/b6-3+
InChIKeyIYRAPFJJVMTZFS-ZZXKWVIFSA-N
MW296.71 g/mol
LogP0.75
Rot. Bonds6

About 2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 107434261) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid
PubChem CID107434261
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O4/c14-10-4-1-9(2-5-10)3-6-12(18)16(7-11(15)17)8-13(19)20/h1-6H,7-8H2,(H2,15,17)(H,19,20)/b6-3+
InChIKeyIYRAPFJJVMTZFS-ZZXKWVIFSA-N
XLogP0.75
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 50.75
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

2-[carboxymethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 77003605
2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid
CID 77003345
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195946
2-[(2-amino-2-oxoethyl)-[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]acetic acid
CID 107434130
2-[ethyl-[3-(4-hydroxyphenyl)prop-2-enoyl]amino]acetic acid
CID 76865238
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
(E)-N-(3-aminopropyl)-3-(4-chlorophenyl)-N-ethylprop-2-enamide
CID 83969210
2-[(2-amino-2-oxoethyl)-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]acetic acid
CID 107434013
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
2-[(2-amino-2-oxoethyl)-hexa-2,4-dienoylamino]acetic acid
CID 107433897
(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 17195945

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid (CID 107434261) is 2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is IYRAPFJJVMTZFS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c14-10-4-1-9(2-5-10)3-6-12(18)16(7-11(15)17)8-13(19)20/h1-6H,7-8H2,(H2,15,17)(H,19,20)/b6-3+.
What are the key properties of 2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 296.71 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 107434261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).