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

C14H18ClNO4 — CID 119223409

IUPAC2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-2-11(14(18)19)16-13(17)8-5-9-20-12-7-4-3-6-10(12)15/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyBGZWFUWCJVWOTL-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.48
Rot. Bonds8

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

2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid (PubChem CID 119223409) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid.

Molecular Properties

Compound Name2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
PubChem CID119223409
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid
SMILESCCC(NC(=O)CCCOc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H18ClNO4/c1-2-11(14(18)19)16-13(17)8-5-9-20-12-7-4-3-6-10(12)15/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,16,17)(H,18,19)
InChIKeyBGZWFUWCJVWOTL-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

2-[3-(2-chlorophenoxy)propanoylamino]butanoic acid
CID 43469356
(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822558
4-(2-chlorophenoxy)-N-[(2S)-1-methoxypropan-2-yl]butanamide
CID 94821455
(2R)-2-[4-(2-methylphenoxy)butanoylamino]pentanoic acid
CID 107563152
2-[[2-(2-chlorophenoxy)acetyl]amino]pentanoic acid
CID 43630726
2-[3-(2-chlorophenoxy)propanoylamino]-3-methylbutanoic acid
CID 43353996
N-(1-aminohexan-2-yl)-4-(2-chlorophenoxy)butanamide;hydrochloride
CID 119668746
3-(4-acetyloxyphenyl)-2-[3-(2-chlorophenoxy)propanoylamino]propanoic acid
CID 108802284
N-(1-amino-4-methylpentan-2-yl)-4-(2-chlorophenoxy)butanamide;hydrochloride
CID 119588775
2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid
CID 119223471
3-[3-(2-chlorophenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676014
4-(2-chlorophenoxy)-N-[(2R)-2-(ethylamino)propyl]butanamide
CID 120654441

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid?
The IUPAC name of 2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid (CID 119223409) is 2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid.
What is the SMILES notation for 2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid?
The canonical SMILES for 2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid is CCC(NC(=O)CCCOc1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid?
The InChIKey is BGZWFUWCJVWOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-2-11(14(18)19)16-13(17)8-5-9-20-12-7-4-3-6-10(12)15/h3-4,6-7,11H,2,5,8-9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid?
2-[4-(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 2-[4-(2-chlorophenoxy)butanoylamino]butanoic acid is sourced from PubChem (CID 119223409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).