methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate

C19H21NO4 — CID 962200

IUPACmethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cc(C)cc(C)c1
InChIInChI=1S/C19H21NO4/c1-12-9-13(2)11-15(10-12)24-14(3)18(21)20-17-8-6-5-7-16(17)19(22)23-4/h5-11,14H,1-4H3,(H,20,21)/t14-/m0/s1
InChIKeyICUQZQUXYKRDJC-AWEZNQCLSA-N
MW327.38 g/mol
LogP3.50
Rot. Bonds5

About methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate

methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate (PubChem CID 962200) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate
PubChem CID962200
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cc(C)cc(C)c1
InChIInChI=1S/C19H21NO4/c1-12-9-13(2)11-15(10-12)24-14(3)18(21)20-17-8-6-5-7-16(17)19(22)23-4/h5-11,14H,1-4H3,(H,20,21)/t14-/m0/s1
InChIKeyICUQZQUXYKRDJC-AWEZNQCLSA-N
XLogP3.50
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(3,5-dimethylphenoxy)propanoylamino]benzoate
CID 17034409
methyl 2-[[(2S)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 719429
methyl 2-[[(2S)-2-(3-bromophenoxy)propanoyl]amino]benzoate
CID 1177887
methyl 2-methyl-3-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 26076182
methyl 2-[[(2S)-2-(4-bromophenoxy)propanoyl]amino]benzoate
CID 29453906
methyl 2-[2-(4-ethoxyphenoxy)propanoylamino]benzoate
CID 53267145
methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 4645599
2-(3-methylphenoxy)-N-[2-[2-(3-methylphenoxy)propanoylamino]phenyl]propanamide
CID 4211486
(2R)-2-(3,5-dimethylphenoxy)-N-(2-ethoxyphenyl)propanamide
CID 890147
methyl 5-bromo-2-[[(2R)-2-(3-methylphenoxy)propanoyl]amino]benzoate
CID 8867148
methyl 3-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
CID 21367909
methyl 2-[[(2R)-2-(4-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]benzoate
CID 1177917

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate (CID 962200) is methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)[C@H](C)Oc1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate?
The InChIKey is ICUQZQUXYKRDJC-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12-9-13(2)11-15(10-12)24-14(3)18(21)20-17-8-6-5-7-16(17)19(22)23-4/h5-11,14H,1-4H3,(H,20,21)/t14-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate?
methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(3,5-dimethylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 962200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).