methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate

C21H25NO4 — CID 94013322

IUPACmethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
SMILESCC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C21H25NO4/c1-6-19(26-16-11-10-13(2)14(3)12-16)20(23)22-18-9-7-8-17(15(18)4)21(24)25-5/h7-12,19H,6H2,1-5H3,(H,22,23)/t19-/m1/s1
InChIKeyQXBADIXJIRZLDQ-LJQANCHMSA-N
MW355.43 g/mol
LogP4.19
Rot. Bonds6

About methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate

methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate (PubChem CID 94013322) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
PubChem CID94013322
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
SMILESCC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(C(=O)OC)c1C
InChIInChI=1S/C21H25NO4/c1-6-19(26-16-11-10-13(2)14(3)12-16)20(23)22-18-9-7-8-17(15(18)4)21(24)25-5/h7-12,19H,6H2,1-5H3,(H,22,23)/t19-/m1/s1
InChIKeyQXBADIXJIRZLDQ-LJQANCHMSA-N
XLogP4.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dimethylphenoxy)-N-(2,3-dimethylphenyl)butanamide
CID 43916757
methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate
CID 133186921
(2S)-N-(3-chloro-2-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92676372
(2R)-2-(3,4-dimethylphenoxy)-N-naphthalen-1-ylbutanamide
CID 30379357
2-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 92685868
(2S)-N-(2-chlorophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 28633690
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 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94026950
N-(2,3-dimethylphenyl)-2-(4-methoxyphenoxy)butanamide
CID 17034276
3-[2-(3-methoxyphenoxy)butanoylamino]-2-methylbenzamide
CID 53284491
ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 92674298

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate (CID 94013322) is methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate is CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(C(=O)OC)c1C.
What is the InChIKey of methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate?
The InChIKey is QXBADIXJIRZLDQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-19(26-16-11-10-13(2)14(3)12-16)20(23)22-18-9-7-8-17(15(18)4)21(24)25-5/h7-12,19H,6H2,1-5H3,(H,22,23)/t19-/m1/s1.
What are the key properties of methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate?
methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate has a molecular weight of 355.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate is sourced from PubChem (CID 94013322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).