methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate

C20H23NO4 — CID 94026950

IUPACmethyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H23NO4/c1-5-18(25-17-10-9-13(2)14(3)11-17)19(22)21-16-8-6-7-15(12-16)20(23)24-4/h6-12,18H,5H2,1-4H3,(H,21,22)/t18-/m0/s1
InChIKeyIOYFCBBFOADEAK-SFHVURJKSA-N
MW341.41 g/mol
LogP3.89
Rot. Bonds6

About methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate

methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate (PubChem CID 94026950) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
PubChem CID94026950
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namemethyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
SMILESCC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(C(=O)OC)c1
InChIInChI=1S/C20H23NO4/c1-5-18(25-17-10-9-13(2)14(3)11-17)19(22)21-16-8-6-7-15(12-16)20(23)24-4/h6-12,18H,5H2,1-4H3,(H,21,22)/t18-/m0/s1
InChIKeyIOYFCBBFOADEAK-SFHVURJKSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate
CID 94019557
methyl 3-[2-(4-chloro-3-methylphenoxy)butanoylamino]benzoate
CID 53289013
3-[2-(3,4-dimethylphenoxy)butanoylamino]benzamide
CID 53284317
N-(3-bromophenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 46763093
2-(3,4-dimethylphenoxy)-N-(3-propan-2-yloxyphenyl)butanamide
CID 43905698
ethyl 3-[2-(4-methylphenoxy)butanoylamino]benzoate
CID 132652172
N-(3-acetylphenyl)-2-(4-methylphenoxy)butanamide
CID 4949978
(2S)-2-(3,4-dimethylphenoxy)-N-naphthalen-2-ylbutanamide
CID 28636461
(2S)-2-(3,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 99131438
2-(3,4-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 53284429
(2R)-N-(3-chloro-4-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 94015863
methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 94013322

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
The IUPAC name of methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate (CID 94026950) is methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate is CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
The InChIKey is IOYFCBBFOADEAK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-18(25-17-10-9-13(2)14(3)11-17)19(22)21-16-8-6-7-15(12-16)20(23)24-4/h6-12,18H,5H2,1-4H3,(H,21,22)/t18-/m0/s1.
What are the key properties of methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate?
methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-2-(3,4-dimethylphenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 94026950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).