2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid

C15H20ClNO4 — CID 53263869

IUPAC2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid
SMILESCc1cc(OCCCC(=O)NC(C)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C15H20ClNO4/c1-9-7-12(8-10(2)14(9)16)21-6-4-5-13(18)17-11(3)15(19)20/h7-8,11H,4-6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCQSHNNZEIPBBKN-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.71
Rot. Bonds7

About 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid

2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid (PubChem CID 53263869) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid
PubChem CID53263869
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid
SMILESCc1cc(OCCCC(=O)NC(C)C(=O)O)cc(C)c1Cl
InChIInChI=1S/C15H20ClNO4/c1-9-7-12(8-10(2)14(9)16)21-6-4-5-13(18)17-11(3)15(19)20/h7-8,11H,4-6H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyCQSHNNZEIPBBKN-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.71
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-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
CID 43355237
2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
CID 43355187
2-[4-(3-acetylphenoxy)butanoylamino]propanoic acid
CID 119225405
(2S)-2-[4-(4-methylsulfonylphenoxy)butanoylamino]propanoic acid
CID 119237843
4-(4-chloro-3,5-dimethylphenoxy)-N-(4-iodophenyl)butanamide
CID 19191112
4-(4-chloro-3,5-dimethylphenoxy)-N-(4-fluorophenyl)butanamide
CID 19191108
(2S)-2-(4-chlorobutanoylamino)propanoic acid
CID 18600219
N-[(2S)-1-aminopropan-2-yl]-4-(4-chloro-3-methylphenoxy)butanamide
CID 120507285
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
phenyl 4-(4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206113
4-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]benzamide
CID 19191093
4-(4-chloro-3,5-dimethylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19191082

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid?
The IUPAC name of 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid (CID 53263869) is 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid.
What is the SMILES notation for 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid?
The canonical SMILES for 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid is Cc1cc(OCCCC(=O)NC(C)C(=O)O)cc(C)c1Cl.
What is the InChIKey of 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid?
The InChIKey is CQSHNNZEIPBBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-9-7-12(8-10(2)14(9)16)21-6-4-5-13(18)17-11(3)15(19)20/h7-8,11H,4-6H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid?
2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid is sourced from PubChem (CID 53263869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).