4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid

C14H18ClNO4 — CID 119352786

IUPAC4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid
SMILESCCC(Oc1ccccc1Cl)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H18ClNO4/c1-2-11(14(19)16-9-5-8-13(17)18)20-12-7-4-3-6-10(12)15/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyOBEGBZVHZRIVKQ-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.48
Rot. Bonds8

About 4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid

4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid (PubChem CID 119352786) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid
PubChem CID119352786
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid
SMILESCCC(Oc1ccccc1Cl)C(=O)NCCCC(=O)O
InChIInChI=1S/C14H18ClNO4/c1-2-11(14(19)16-9-5-8-13(17)18)20-12-7-4-3-6-10(12)15/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,16,19)(H,17,18)
InChIKeyOBEGBZVHZRIVKQ-UHFFFAOYSA-N
XLogP2.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-chlorophenoxy)-N-(3-phenylpropyl)butanamide
CID 94016511
4-[2-(2-methylphenoxy)butanoylamino]butanoic acid
CID 119352556
(2S)-2-(2-chlorophenoxy)-N-(3-ethoxypropyl)butanamide
CID 28632344
2-(2-chlorophenoxy)-N-(3-propan-2-yloxypropyl)butanamide
CID 43885641
4-(2-phenoxybutanoylamino)butanoic acid
CID 43091993
2-(2-chlorophenoxy)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 133239938
2-(2-chlorophenoxy)-N-[3-(4-chlorophenyl)propyl]butanamide
CID 132762013
2-(2-chlorophenoxy)-N-[2-(2-methoxyphenoxy)ethyl]butanamide
CID 133239943
3-[2-(2-methylphenoxy)butanoylamino]propanoic acid
CID 119351050
2-(2-chlorophenoxy)-N-[3-(3,4-dimethoxyphenyl)propyl]butanamide
CID 132659512
(2R)-N-[(2S)-butan-2-yl]-2-(2-chlorophenoxy)butanamide
CID 38013268
3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid
CID 119362696

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid?
The IUPAC name of 4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid (CID 119352786) is 4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid.
What is the SMILES notation for 4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid?
The canonical SMILES for 4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid is CCC(Oc1ccccc1Cl)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid?
The InChIKey is OBEGBZVHZRIVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-2-11(14(19)16-9-5-8-13(17)18)20-12-7-4-3-6-10(12)15/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid?
4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid is sourced from PubChem (CID 119352786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).