3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid

C15H20ClNO4 — CID 119362528

IUPAC3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
SMILESCc1cc(OCCCC(=O)N(C)CCC(=O)O)ccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-11-10-12(5-6-13(11)16)21-9-3-4-14(18)17(2)8-7-15(19)20/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKeyQYYOYDPTUNVSMJ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.74
Rot. Bonds8

About 3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid

3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid (PubChem CID 119362528) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
PubChem CID119362528
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
SMILESCc1cc(OCCCC(=O)N(C)CCC(=O)O)ccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-11-10-12(5-6-13(11)16)21-9-3-4-14(18)17(2)8-7-15(19)20/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20)
InChIKeyQYYOYDPTUNVSMJ-UHFFFAOYSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid
CID 82224188
4-(4-chloro-3-methylphenoxy)-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
CID 40715057
methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate
CID 61032339
methyl 4-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]butanoate
CID 60714425
3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid
CID 119232841
4-(4-chloro-3-methylphenoxy)-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]butanamide
CID 135877048
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
CID 60642749
4-(4-chloro-3-methylphenoxy)-N-methyl-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 155556288
3-[3-(3-fluorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989974
2-(4-chloro-3-methylphenoxy)-N-(5-hydroxypentyl)-N-methylacetamide
CID 107202418
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid (CID 119362528) is 3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid is Cc1cc(OCCCC(=O)N(C)CCC(=O)O)ccc1Cl.
What is the InChIKey of 3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid?
The InChIKey is QYYOYDPTUNVSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-11-10-12(5-6-13(11)16)21-9-3-4-14(18)17(2)8-7-15(19)20/h5-6,10H,3-4,7-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid?
3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119362528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).