[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate

C21H25NO4 — CID 8598174

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-15(2)18-9-11-19(12-10-18)25-14-20(23)26-16(3)21(24)22-13-17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeySBEWDFJUXDGESZ-INIZCTEOSA-N
MW355.43 g/mol
LogP3.44
Rot. Bonds8

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate (PubChem CID 8598174) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
PubChem CID8598174
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
SMILESCC(C)c1ccc(OCC(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H25NO4/c1-15(2)18-9-11-19(12-10-18)25-14-20(23)26-16(3)21(24)22-13-17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeySBEWDFJUXDGESZ-INIZCTEOSA-N
XLogP3.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-phenylmethoxyphenoxy)acetate
CID 7839751
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-phenoxyacetate
CID 7696924
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenoxy)acetate
CID 7846685
(2S)-N-benzyl-2-(4-propan-2-ylphenoxy)propanamide
CID 9239248
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 7750595
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-ethylphenoxy)acetate
CID 9272416
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
N-benzyl-4-oxo-4-[2-[2-(4-propan-2-ylphenoxy)acetyl]hydrazinyl]butanamide
CID 4513811
[1-(benzylamino)-1-oxopropan-2-yl] 2-(2,5-dimethylphenoxy)acetate
CID 42968779
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598388
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 8598408
[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-propanoylphenoxy)acetate
CID 24557637

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate (CID 8598174) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate is CC(C)c1ccc(OCC(=O)O[C@@H](C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate?
The InChIKey is SBEWDFJUXDGESZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-15(2)18-9-11-19(12-10-18)25-14-20(23)26-16(3)21(24)22-13-17-7-5-4-6-8-17/h4-12,15-16H,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate has a molecular weight of 355.43 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(4-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 8598174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).