3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate

C14H15ClNO5- — CID 53431403

IUPAC3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate
SMILESCCC(Cc1ccc(Cl)cc1)C(=O)NOC(=O)CC(=O)[O-]
InChIInChI=1S/C14H16ClNO5/c1-2-10(7-9-3-5-11(15)6-4-9)14(20)16-21-13(19)8-12(17)18/h3-6,10H,2,7-8H2,1H3,(H,16,20)(H,17,18)/p-1
InChIKeyLDAFAKBKTPGDEH-UHFFFAOYSA-M
MW312.73 g/mol
LogP0.62
Rot. Bonds6

About 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate

3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate (PubChem CID 53431403) has the molecular formula C14H15ClNO5- and a molecular weight of 312.73 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate
PubChem CID53431403
Molecular FormulaC14H15ClNO5-
Molecular Weight312.73 g/mol
Exact Mass312.06
IUPAC Name3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate
SMILESCCC(Cc1ccc(Cl)cc1)C(=O)NOC(=O)CC(=O)[O-]
InChIInChI=1S/C14H16ClNO5/c1-2-10(7-9-3-5-11(15)6-4-9)14(20)16-21-13(19)8-12(17)18/h3-6,10H,2,7-8H2,1H3,(H,16,20)(H,17,18)/p-1
InChIKeyLDAFAKBKTPGDEH-UHFFFAOYSA-M
XLogP0.62
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate (CID 53431403) is 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate is CCC(Cc1ccc(Cl)cc1)C(=O)NOC(=O)CC(=O)[O-].
What is the InChIKey of 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate?
The InChIKey is LDAFAKBKTPGDEH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16ClNO5/c1-2-10(7-9-3-5-11(15)6-4-9)14(20)16-21-13(19)8-12(17)18/h3-6,10H,2,7-8H2,1H3,(H,16,20)(H,17,18)/p-1.
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate?
3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate has a molecular weight of 312.73 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate is sourced from PubChem (CID 53431403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).