2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid

C13H12Cl2N2O4 — CID 43387467

IUPAC2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O4/c14-9-3-1-8(10(15)5-9)2-4-11(18)16-6-12(19)17-7-13(20)21/h1-5H,6-7H2,(H,16,18)(H,17,19)(H,20,21)/b4-2+
InChIKeyMEDVDWSGHBAJFW-DUXPYHPUSA-N
MW331.16 g/mol
LogP1.32
Rot. Bonds6

About 2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid

2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid (PubChem CID 43387467) has the molecular formula C13H12Cl2N2O4 and a molecular weight of 331.16 g/mol. Its IUPAC name is 2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
PubChem CID43387467
Molecular FormulaC13H12Cl2N2O4
Molecular Weight331.16 g/mol
Exact Mass330.02
IUPAC Name2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O4/c14-9-3-1-8(10(15)5-9)2-4-11(18)16-6-12(19)17-7-13(20)21/h1-5H,6-7H2,(H,16,18)(H,17,19)(H,20,21)/b4-2+
InChIKeyMEDVDWSGHBAJFW-DUXPYHPUSA-N
XLogP1.32
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727
(E)-3-(2,4-dichlorophenyl)-N-(5-hydroxypentyl)prop-2-enamide
CID 107318451
3-(2,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 887747
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-dichlorophenyl)prop-2-enamide
CID 5056399
3-(2,4-dichlorophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075438
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
(E)-3-(2,4-dichlorophenyl)-N-(3-hydroxypentyl)prop-2-enamide
CID 115703845
2-[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]ethoxy]propanoic acid
CID 110495196
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid (CID 43387467) is 2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
The InChIKey is MEDVDWSGHBAJFW-DUXPYHPUSA-N. The full InChI is InChI=1S/C13H12Cl2N2O4/c14-9-3-1-8(10(15)5-9)2-4-11(18)16-6-12(19)17-7-13(20)21/h1-5H,6-7H2,(H,16,18)(H,17,19)(H,20,21)/b4-2+.
What are the key properties of 2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid has a molecular weight of 331.16 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 43387467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).