[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate

C21H25NO4 — CID 8730993

IUPAC[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@@H](C)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-16(21(24)22-15-14-17-6-4-3-5-7-17)26-20(23)13-10-18-8-11-19(25-2)12-9-18/h3-9,11-12,16H,10,13-15H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyVLHDQEDEQJZLHR-INIZCTEOSA-N
MW355.43 g/mol
LogP2.92
Rot. Bonds9

About [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate

[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate (PubChem CID 8730993) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
PubChem CID8730993
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate
SMILESCOc1ccc(CCC(=O)O[C@@H](C)C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-16(21(24)22-15-14-17-6-4-3-5-7-17)26-20(23)13-10-18-8-11-19(25-2)12-9-18/h3-9,11-12,16H,10,13-15H2,1-2H3,(H,22,24)/t16-/m0/s1
InChIKeyVLHDQEDEQJZLHR-INIZCTEOSA-N
XLogP2.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-methoxyphenyl)acetate
CID 46619885
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955404
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8730811
[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 55420710
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 8011674
[(2R)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8735988
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575313
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 8738273
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3-methoxy-4-methylphenyl)acetate
CID 55459667
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]propanamide
CID 133213632
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416665
[(2R)-1-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 8731192

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate?
The IUPAC name of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate (CID 8730993) is [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate is COc1ccc(CCC(=O)O[C@@H](C)C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate?
The InChIKey is VLHDQEDEQJZLHR-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-16(21(24)22-15-14-17-6-4-3-5-7-17)26-20(23)13-10-18-8-11-19(25-2)12-9-18/h3-9,11-12,16H,10,13-15H2,1-2H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate?
[(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate has a molecular weight of 355.43 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 8730993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).