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

C16H22ClNO4 — CID 9289599

IUPACmethyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H22ClNO4/c1-10(2)7-14(16(20)21-4)18-15(19)9-22-12-5-6-13(17)11(3)8-12/h5-6,8,10,14H,7,9H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyLJJSQLZTJKTFRD-AWEZNQCLSA-N
MW327.81 g/mol
LogP2.73
Rot. Bonds7

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

methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate (PubChem CID 9289599) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
PubChem CID9289599
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Namemethyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)COc1ccc(Cl)c(C)c1
InChIInChI=1S/C16H22ClNO4/c1-10(2)7-14(16(20)21-4)18-15(19)9-22-12-5-6-13(17)11(3)8-12/h5-6,8,10,14H,7,9H2,1-4H3,(H,18,19)/t14-/m0/s1
InChIKeyLJJSQLZTJKTFRD-AWEZNQCLSA-N
XLogP2.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-[1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 46778602
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 86891237
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
2-(4-chloro-3-methylphenoxy)-N-(1-phenylethyl)acetamide
CID 2903059
(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964843
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
2-(4-chloro-3-methylphenoxy)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43916161
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-phenylethyl]acetamide
CID 883675
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 17404295
methyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-hydroxypropanoate
CID 43405748
2-(4-chloro-3-methylphenoxy)-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 7719203
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-phenylacetamide
CID 51492437

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate (CID 9289599) is methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)COc1ccc(Cl)c(C)c1.
What is the InChIKey of methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate?
The InChIKey is LJJSQLZTJKTFRD-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClNO4/c1-10(2)7-14(16(20)21-4)18-15(19)9-22-12-5-6-13(17)11(3)8-12/h5-6,8,10,14H,7,9H2,1-4H3,(H,18,19)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate has a molecular weight of 327.81 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 9289599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).