[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate

C23H21NO4 — CID 7133546

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H21NO4/c1-16(22(26)24-15-17-5-3-2-4-6-17)28-23(27)20-9-7-18(8-10-20)19-11-13-21(25)14-12-19/h2-14,16,25H,15H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyASQCBQVUIIOLPQ-INIZCTEOSA-N
MW375.42 g/mol
LogP3.92
Rot. Bonds6

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate (PubChem CID 7133546) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
PubChem CID7133546
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
SMILESC[C@H](OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C23H21NO4/c1-16(22(26)24-15-17-5-3-2-4-6-17)28-23(27)20-9-7-18(8-10-20)19-11-13-21(25)14-12-19/h2-14,16,25H,15H2,1H3,(H,24,26)/t16-/m0/s1
InChIKeyASQCBQVUIIOLPQ-INIZCTEOSA-N
XLogP3.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 22830846
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 7506948
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194215
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-(2-methylpropoxy)benzoate
CID 7194216
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 30402263
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678
[1-(benzylamino)-1-oxopropan-2-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 42969297
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 9382817
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 7959252
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] quinoxaline-6-carboxylate
CID 7676841
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013279
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate
CID 7133584

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate (CID 7133546) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate is C[C@H](OC(=O)c1ccc(-c2ccc(O)cc2)cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate?
The InChIKey is ASQCBQVUIIOLPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21NO4/c1-16(22(26)24-15-17-5-3-2-4-6-17)28-23(27)20-9-7-18(8-10-20)19-11-13-21(25)14-12-19/h2-14,16,25H,15H2,1H3,(H,24,26)/t16-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate has a molecular weight of 375.42 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 7133546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).