5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid

C15H20ClNO4 — CID 62964900

IUPAC5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)CCOc1ccccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-11(10-15(19)20)9-14(18)17(2)7-8-21-13-6-4-3-5-12(13)16/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyRCOPTOILOJABDU-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.68
Rot. Bonds8

About 5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid

5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 62964900) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid
PubChem CID62964900
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)N(C)CCOc1ccccc1Cl
InChIInChI=1S/C15H20ClNO4/c1-11(10-15(19)20)9-14(18)17(2)7-8-21-13-6-4-3-5-12(13)16/h3-6,11H,7-10H2,1-2H3,(H,19,20)
InChIKeyRCOPTOILOJABDU-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-5-[methyl-[2-(2-methylphenoxy)ethyl]amino]-5-oxopentanoic acid
CID 62964902
N-[2-(2-chlorophenoxy)ethyl]-4-hydroxy-N-methylpentanamide
CID 79200106
3-[3-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60988513
4-chloro-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 63307914
(2S)-2-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylpropanamide
CID 93368333
3-acetamido-N-[2-(2-chlorophenoxy)ethyl]-N-methyl-3-(4-methylphenyl)propanamide
CID 46528889
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949715
2-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylbutanamide
CID 54869980
2-chloro-N-[2-[2-(2-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]benzamide
CID 24551197
2-[carboxymethyl-[2-(2-chlorophenoxy)ethyl]amino]acetic acid
CID 63646826
(2R)-2-amino-N-[2-(2-chlorophenoxy)ethyl]-N-methylpentanamide
CID 93368335
3-amino-N-[2-(2-chlorophenoxy)ethyl]-N,2,2-trimethylpropanamide
CID 81488980

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid (CID 62964900) is 5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)N(C)CCOc1ccccc1Cl.
What is the InChIKey of 5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is RCOPTOILOJABDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-11(10-15(19)20)9-14(18)17(2)7-8-21-13-6-4-3-5-12(13)16/h3-6,11H,7-10H2,1-2H3,(H,19,20).
What are the key properties of 5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid?
5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenoxy)ethyl-methylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62964900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).