2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid

C13H14ClNO5 — CID 19803400

IUPAC2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid
SMILESCC(=O)NC(Cc1cccc(CCl)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H14ClNO5/c1-8(16)15-13(11(17)18,12(19)20)6-9-3-2-4-10(5-9)7-14/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyFTAPRIVLGQZCQS-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.01
Rot. Bonds6

About 2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid

2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid (PubChem CID 19803400) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid
PubChem CID19803400
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid
SMILESCC(=O)NC(Cc1cccc(CCl)c1)(C(=O)O)C(=O)O
InChIInChI=1S/C13H14ClNO5/c1-8(16)15-13(11(17)18,12(19)20)6-9-3-2-4-10(5-9)7-14/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20)
InChIKeyFTAPRIVLGQZCQS-UHFFFAOYSA-N
XLogP1.01
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid?
The IUPAC name of 2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid (CID 19803400) is 2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid.
What is the SMILES notation for 2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid?
The canonical SMILES for 2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid is CC(=O)NC(Cc1cccc(CCl)c1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid?
The InChIKey is FTAPRIVLGQZCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-8(16)15-13(11(17)18,12(19)20)6-9-3-2-4-10(5-9)7-14/h2-5H,6-7H2,1H3,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid?
2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid has a molecular weight of 299.71 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid is sourced from PubChem (CID 19803400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).