methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate

C15H20ClNO4 — CID 43404158

IUPACmethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)COc1ccc(Cl)cc1C)C(C)C
InChIInChI=1S/C15H20ClNO4/c1-9(2)14(15(19)20-4)17-13(18)8-21-12-6-5-11(16)7-10(12)3/h5-7,9,14H,8H2,1-4H3,(H,17,18)
InChIKeyCZGHMRWAPQVBLF-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.34
Rot. Bonds6

About methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate

methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate (PubChem CID 43404158) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
PubChem CID43404158
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Namemethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)COc1ccc(Cl)cc1C)C(C)C
InChIInChI=1S/C15H20ClNO4/c1-9(2)14(15(19)20-4)17-13(18)8-21-12-6-5-11(16)7-10(12)3/h5-7,9,14H,8H2,1-4H3,(H,17,18)
InChIKeyCZGHMRWAPQVBLF-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-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43406193
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
2-(4-chloro-2-methylphenoxy)-N-pentan-3-ylacetamide
CID 112779196
methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 17393717
methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate
CID 22294441
2-(4-chloro-2-methylphenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 7936549
(2S)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]butanedioic acid
CID 112732976
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-propan-2-ylacetamide
CID 9299910
2-(4-chloro-2-methylphenoxy)-N-[1-(2-methylphenyl)ethyl]acetamide
CID 16544805
2-(4-chloro-2-methylphenoxy)-N-[(1S)-1-pyridin-4-ylethyl]acetamide
CID 40585331
(2R)-2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822760
methyl (2R)-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 40938621

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate (CID 43404158) is methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)COc1ccc(Cl)cc1C)C(C)C.
What is the InChIKey of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate?
The InChIKey is CZGHMRWAPQVBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-9(2)14(15(19)20-4)17-13(18)8-21-12-6-5-11(16)7-10(12)3/h5-7,9,14H,8H2,1-4H3,(H,17,18).
What are the key properties of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(4-chloro-2-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-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43404158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).