methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate

C15H20ClNO4 — CID 17393717

IUPACmethyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)COc1cc(C)ccc1Cl)C(C)C
InChIInChI=1S/C15H20ClNO4/c1-9(2)14(15(19)20-4)17-13(18)8-21-12-7-10(3)5-6-11(12)16/h5-7,9,14H,8H2,1-4H3,(H,17,18)
InChIKeyKPJBIPAXUOBNER-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.34
Rot. Bonds6

About methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate

methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate (PubChem CID 17393717) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate
PubChem CID17393717
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)COc1cc(C)ccc1Cl)C(C)C
InChIInChI=1S/C15H20ClNO4/c1-9(2)14(15(19)20-4)17-13(18)8-21-12-7-10(3)5-6-11(12)16/h5-7,9,14H,8H2,1-4H3,(H,17,18)
InChIKeyKPJBIPAXUOBNER-UHFFFAOYSA-N
XLogP2.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate
CID 22294441
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43406193
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43404158
N-butan-2-yl-2-(2-chloro-5-methylphenoxy)acetamide
CID 60623539
2-(2-chloro-5-methylphenoxy)-N-[1-(2-methoxy-5-methylphenyl)ethyl]acetamide
CID 24550405
methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate
CID 43423967
2-(2-methoxy-4-methylphenoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793667
2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]butanoic acid
CID 43387304
2-(2-chloro-5-methylphenoxy)-N-(2-methylpropyl)acetamide
CID 60623551
N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-2-(2-chloro-5-methylphenoxy)acetamide
CID 8963184
2-(2-chloro-5-methylphenoxy)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103801265
(2S)-2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157150

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate (CID 17393717) is methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)COc1cc(C)ccc1Cl)C(C)C.
What is the InChIKey of methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate?
The InChIKey is KPJBIPAXUOBNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-9(2)14(15(19)20-4)17-13(18)8-21-12-7-10(3)5-6-11(12)16/h5-7,9,14H,8H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate has a molecular weight of 313.78 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 17393717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).