3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid

C14H18ClNO4 — CID 119362696

IUPAC3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid
SMILESCCC(Oc1ccccc1Cl)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C14H18ClNO4/c1-3-11(14(19)16(2)9-8-13(17)18)20-12-7-5-4-6-10(12)15/h4-7,11H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyYZVWILMFVWLXQU-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.43
Rot. Bonds7

About 3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid

3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid (PubChem CID 119362696) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid
PubChem CID119362696
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid
SMILESCCC(Oc1ccccc1Cl)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C14H18ClNO4/c1-3-11(14(19)16(2)9-8-13(17)18)20-12-7-5-4-6-10(12)15/h4-7,11H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyYZVWILMFVWLXQU-UHFFFAOYSA-N
XLogP2.43
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989868
(2S)-N,N-dibenzyl-2-(2-chlorophenoxy)butanamide
CID 28575103
4-[2-(2-chlorophenoxy)butanoylamino]butanoic acid
CID 119352786
4-[2-(2-chlorophenoxy)propanoyl-methylamino]butanoic acid
CID 43359977
(2R)-2-(2-chlorophenoxy)butanoate
CID 7022542
(2S)-2-(2-chlorophenoxy)butanoate
CID 7268784
2-(2-chlorophenoxy)butanoyl chloride
CID 13239462
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
4-[[[(2S)-2-(2-chlorophenoxy)butanoyl]-methylamino]methyl]-N-phenylpiperidine-1-carboxamide
CID 97251414
(2R)-N-[(2S)-butan-2-yl]-2-(2-chlorophenoxy)butanamide
CID 38013268
2-(2-chlorophenoxy)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 133239938
3-(2-chlorophenoxy)pentanoic acid
CID 114990652

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid (CID 119362696) is 3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid is CCC(Oc1ccccc1Cl)C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid?
The InChIKey is YZVWILMFVWLXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-3-11(14(19)16(2)9-8-13(17)18)20-12-7-5-4-6-10(12)15/h4-7,11H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid?
3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid has a molecular weight of 299.75 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chlorophenoxy)butanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119362696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).