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

C14H16ClNO5 — CID 53431404

IUPAC3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid
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)
InChIKeyLDAFAKBKTPGDEH-UHFFFAOYSA-N
MW313.74 g/mol
LogP1.96
Rot. Bonds6

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

3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid (PubChem CID 53431404) has the molecular formula C14H16ClNO5 and a molecular weight of 313.74 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid
PubChem CID53431404
Molecular FormulaC14H16ClNO5
Molecular Weight313.74 g/mol
Exact Mass313.07
IUPAC Name3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid
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)
InChIKeyLDAFAKBKTPGDEH-UHFFFAOYSA-N
XLogP1.96
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoate
CID 53431403
4-(4-chloroanilino)-3-[(4-chlorophenyl)methyl]-4-oxobutanoic acid
CID 3122015
3-(bromomethyl)-4-(4-chlorophenyl)butan-2-one
CID 101123334
2-[(4-chlorophenyl)methyl]-3-ethoxypropanoic acid
CID 103984127
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
methyl 2-[[2-(4-chlorophenyl)ethylamino]methyl]butanoate
CID 115253212
bis(2-methoxyethyl) 2-[(4-chlorophenyl)methyl]pentanedioate
CID 58911479
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
(4R)-4-benzyl-3-oxohexanoic acid
CID 158205731
3-(4-chlorophenyl)-N-methoxy-2-methylpropanamide
CID 110618089
methyl (2S)-2-[(4-chlorophenyl)methyl]-3-dimethoxyphosphorylpropanoate
CID 102381122

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid (CID 53431404) is 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid 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-oxopropanoic acid?
The InChIKey is LDAFAKBKTPGDEH-UHFFFAOYSA-N. 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).
What are the key properties of 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid?
3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid has a molecular weight of 313.74 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methyl]butanoylamino]oxy-3-oxopropanoic acid is sourced from PubChem (CID 53431404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).