[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

C20H23NO4 — CID 31649470

IUPAC[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H23NO4/c1-12-5-8-18(22)17(9-12)20(24)25-11-19(23)21-15(4)16-7-6-13(2)14(3)10-16/h5-10,15,22H,11H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyPFIOSSQSLZNBPS-HNNXBMFYSA-N
MW341.41 g/mol
LogP3.35
Rot. Bonds5

About [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate

[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (PubChem CID 31649470) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
PubChem CID31649470
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
SMILESCc1ccc(O)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C20H23NO4/c1-12-5-8-18(22)17(9-12)20(24)25-11-19(23)21-15(4)16-7-6-13(2)14(3)10-16/h5-10,15,22H,11H2,1-4H3,(H,21,23)/t15-/m0/s1
InChIKeyPFIOSSQSLZNBPS-HNNXBMFYSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate with MolForge

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Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7772041
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7772045
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7747579
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-bromobenzoate
CID 7775249
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624814
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-hydroxy-5-methylbenzoate
CID 7771336
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864373
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-hydroxy-4-methylbenzoate
CID 2611794
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783604
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-phenoxybenzoate
CID 7760656

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The IUPAC name of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate (CID 31649470) is [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate.
What is the SMILES notation for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The canonical SMILES for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is Cc1ccc(O)c(C(=O)OCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)c1.
What is the InChIKey of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
The InChIKey is PFIOSSQSLZNBPS-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-12-5-8-18(22)17(9-12)20(24)25-11-19(23)21-15(4)16-7-6-13(2)14(3)10-16/h5-10,15,22H,11H2,1-4H3,(H,21,23)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate?
[2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate has a molecular weight of 341.41 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate is sourced from PubChem (CID 31649470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).