benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate

C23H23NO3 — CID 101113286

IUPACbenzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate
SMILESN[C@H](Cc1ccccc1)[C@@H](O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23NO3/c24-21(15-17-7-3-1-4-8-17)22(25)19-11-13-20(14-12-19)23(26)27-16-18-9-5-2-6-10-18/h1-14,21-22,25H,15-16,24H2/t21-,22+/m1/s1
InChIKeyTUEYFBQNJILHED-YADHBBJMSA-N
MW361.44 g/mol
LogP3.65
Rot. Bonds7

About benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate

benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate (PubChem CID 101113286) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate
PubChem CID101113286
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Namebenzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate
SMILESN[C@H](Cc1ccccc1)[C@@H](O)c1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H23NO3/c24-21(15-17-7-3-1-4-8-17)22(25)19-11-13-20(14-12-19)23(26)27-16-18-9-5-2-6-10-18/h1-14,21-22,25H,15-16,24H2/t21-,22+/m1/s1
InChIKeyTUEYFBQNJILHED-YADHBBJMSA-N
XLogP3.65
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl benzoate
CID 2345
2-amino-1-(4-chlorophenyl)-3-phenylpropan-1-ol
CID 55111786
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487
2-amino-1-(4-methoxyphenyl)-3-phenylpropan-1-ol
CID 62722209
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-bromobenzoate
CID 603177
benzyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]carbamate;hydrochloride
CID 69358558
benzyl 4-[1-amino-4-(dimethylamino)butyl]benzoate
CID 69028657
benzyl (2S)-4-amino-2-benzyl-3,4-dihydroxybutanoate
CID 150377041
benzyl 4-propan-2-yloxybenzoate
CID 70079883

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate?
The IUPAC name of benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate (CID 101113286) is benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate.
What is the SMILES notation for benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate?
The canonical SMILES for benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate is N[C@H](Cc1ccccc1)[C@@H](O)c1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate?
The InChIKey is TUEYFBQNJILHED-YADHBBJMSA-N. The full InChI is InChI=1S/C23H23NO3/c24-21(15-17-7-3-1-4-8-17)22(25)19-11-13-20(14-12-19)23(26)27-16-18-9-5-2-6-10-18/h1-14,21-22,25H,15-16,24H2/t21-,22+/m1/s1.
What are the key properties of benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate?
benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate has a molecular weight of 361.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S,2R)-2-amino-1-hydroxy-3-phenylpropyl]benzoate is sourced from PubChem (CID 101113286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).