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

C13H11Cl2NO5 — CID 77003345

IUPAC2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2NO5/c14-9-3-1-8(10(15)5-9)2-4-11(17)16(6-12(18)19)7-13(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)
InChIKeyVTAHGQYTTRIFRX-UHFFFAOYSA-N
MW332.14 g/mol
LogP2.00
Rot. Bonds6

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

2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid (PubChem CID 77003345) has the molecular formula C13H11Cl2NO5 and a molecular weight of 332.14 g/mol. Its IUPAC name is 2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid
PubChem CID77003345
Molecular FormulaC13H11Cl2NO5
Molecular Weight332.14 g/mol
Exact Mass331.00
IUPAC Name2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)C(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H11Cl2NO5/c14-9-3-1-8(10(15)5-9)2-4-11(17)16(6-12(18)19)7-13(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21)
InChIKeyVTAHGQYTTRIFRX-UHFFFAOYSA-N
XLogP2.00
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 52.00
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-(2,4-dichlorophenyl)-N-ethyl-N-(2-hydroxyethyl)prop-2-enamide
CID 60740083
(E)-3-(2,4-dichlorophenyl)-N,N-diphenylprop-2-enamide
CID 2343564
2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901044
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 18830822
2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid
CID 107434261
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008614
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
(E)-3-(2,4-dichlorophenyl)-N-hept-6-enyl-N-hydroxyprop-2-enamide
CID 166632761
2-[[2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387467

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid (CID 77003345) is 2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid is O=C(O)CN(CC(=O)O)C(=O)C=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid?
The InChIKey is VTAHGQYTTRIFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO5/c14-9-3-1-8(10(15)5-9)2-4-11(17)16(6-12(18)19)7-13(20)21/h1-5H,6-7H2,(H,18,19)(H,20,21).
What are the key properties of 2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid?
2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid has a molecular weight of 332.14 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[3-(2,4-dichlorophenyl)prop-2-enoyl]amino]acetic acid is sourced from PubChem (CID 77003345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).