[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate

C20H23NO4 — CID 7567707

IUPAC[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)NC[C@@H](C)c2ccccc2)c(O)c1
InChIInChI=1S/C20H23NO4/c1-13-9-10-17(18(22)11-13)20(24)25-15(3)19(23)21-12-14(2)16-7-5-4-6-8-16/h4-11,14-15,22H,12H2,1-3H3,(H,21,23)/t14-,15+/m1/s1
InChIKeyXHGIOZUECIWUTR-CABCVRRESA-N
MW341.41 g/mol
LogP3.17
Rot. Bonds6

About [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate

[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate (PubChem CID 7567707) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
PubChem CID7567707
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@@H](C)C(=O)NC[C@@H](C)c2ccccc2)c(O)c1
InChIInChI=1S/C20H23NO4/c1-13-9-10-17(18(22)11-13)20(24)25-15(3)19(23)21-12-14(2)16-7-5-4-6-8-16/h4-11,14-15,22H,12H2,1-3H3,(H,21,23)/t14-,15+/m1/s1
InChIKeyXHGIOZUECIWUTR-CABCVRRESA-N
XLogP3.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxybenzoate
CID 7797799
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454
2-hydroxy-4-methyl-N-(2-phenylpropyl)benzamide
CID 47098893
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 5-bromo-2-hydroxybenzoate
CID 8022066
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate
CID 9388036
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927333
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567606
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate
CID 7203753
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549996
2,4-dimethyl-N-[(2S)-2-phenylpropyl]benzamide
CID 26778990
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568062
[(2R)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8550389

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate (CID 7567707) is [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate is Cc1ccc(C(=O)O[C@@H](C)C(=O)NC[C@@H](C)c2ccccc2)c(O)c1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate?
The InChIKey is XHGIOZUECIWUTR-CABCVRRESA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-9-10-17(18(22)11-13)20(24)25-15(3)19(23)21-12-14(2)16-7-5-4-6-8-16/h4-11,14-15,22H,12H2,1-3H3,(H,21,23)/t14-,15+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate?
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate has a molecular weight of 341.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate is sourced from PubChem (CID 7567707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).