[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate

C23H29NO3 — CID 7904655

IUPAC[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)cc1C
InChIInChI=1S/C23H29NO3/c1-16-10-12-21(14-17(16)2)15-22(25)27-19(4)23(26)24-18(3)11-13-20-8-6-5-7-9-20/h5-10,12,14,18-19H,11,13,15H2,1-4H3,(H,24,26)/t18-,19+/m1/s1
InChIKeySRSSMFTUCQSBIX-MOPGFXCFSA-N
MW367.49 g/mol
LogP3.92
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate (PubChem CID 7904655) has the molecular formula C23H29NO3 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
PubChem CID7904655
Molecular FormulaC23H29NO3
Molecular Weight367.49 g/mol
Exact Mass367.21
IUPAC Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
SMILESCc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)cc1C
InChIInChI=1S/C23H29NO3/c1-16-10-12-21(14-17(16)2)15-22(25)27-19(4)23(26)24-18(3)11-13-20-8-6-5-7-9-20/h5-10,12,14,18-19H,11,13,15H2,1-4H3,(H,24,26)/t18-,19+/m1/s1
InChIKeySRSSMFTUCQSBIX-MOPGFXCFSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate with MolForge

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Related Compounds

[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706498
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767222
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738273
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8527103
[(2S)-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738290
3,4-dimethyl-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 903724
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738292
[(2R)-1-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904784
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382067
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738345
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7273902
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 3-methylbenzoate
CID 7382064

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate (CID 7904655) is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate is Cc1ccc(CC(=O)O[C@@H](C)C(=O)N[C@H](C)CCc2ccccc2)cc1C.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate?
The InChIKey is SRSSMFTUCQSBIX-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H29NO3/c1-16-10-12-21(14-17(16)2)15-22(25)27-19(4)23(26)24-18(3)11-13-20-8-6-5-7-9-20/h5-10,12,14,18-19H,11,13,15H2,1-4H3,(H,24,26)/t18-,19+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate?
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate has a molecular weight of 367.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate is sourced from PubChem (CID 7904655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).