methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate

C19H21NO4 — CID 94019615

IUPACmethyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate
SMILESCC[C@H](Oc1ccccc1C)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C19H21NO4/c1-4-16(24-17-12-8-5-9-13(17)2)18(21)20-15-11-7-6-10-14(15)19(22)23-3/h5-12,16H,4H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyGRYADCCNWKBMFJ-INIZCTEOSA-N
MW327.38 g/mol
LogP3.58
Rot. Bonds6

About methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate

methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate (PubChem CID 94019615) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate
PubChem CID94019615
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Namemethyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate
SMILESCC[C@H](Oc1ccccc1C)C(=O)Nc1ccccc1C(=O)OC
InChIInChI=1S/C19H21NO4/c1-4-16(24-17-12-8-5-9-13(17)2)18(21)20-15-11-7-6-10-14(15)19(22)23-3/h5-12,16H,4H2,1-3H3,(H,20,21)/t16-/m0/s1
InChIKeyGRYADCCNWKBMFJ-INIZCTEOSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methylphenoxy)-N-[2-[2-(2-methylphenoxy)butanoylamino]phenyl]butanamide
CID 4932214
N-(2-methoxyethyl)-2-[2-(2-methylphenoxy)butanoylamino]benzamide
CID 17150336
methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
CID 43916305
methyl 3-[[(2R)-2-(2-chlorophenoxy)butanoyl]amino]-2-methylbenzoate
CID 92677984
methyl 2-methyl-3-[[(2R)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
CID 92682140
methyl 2-[2-(4-ethylphenoxy)butanoylamino]benzoate
CID 132652180
(2S)-N-(2-ethylsulfanylphenyl)-2-(2-methylphenoxy)butanamide
CID 92674524
2-[2-(2,3-dimethylphenoxy)butanoylamino]benzamide
CID 53284462
2-(2-methylphenoxy)-N-[2-methyl-3-(propanoylamino)phenyl]butanamide
CID 46760567
2-[[(2R)-2-(2-methoxyphenoxy)butanoyl]amino]benzamide
CID 99132395
dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate
CID 92671843
2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-propan-2-ylbenzamide
CID 92674701

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate (CID 94019615) is methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate is CC[C@H](Oc1ccccc1C)C(=O)Nc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate?
The InChIKey is GRYADCCNWKBMFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21NO4/c1-4-16(24-17-12-8-5-9-13(17)2)18(21)20-15-11-7-6-10-14(15)19(22)23-3/h5-12,16H,4H2,1-3H3,(H,20,21)/t16-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate?
methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate has a molecular weight of 327.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 94019615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).