5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid

C16H17NO4 — CID 171270234

IUPAC5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid
SMILESN[C@@H](c1ccc(O)c(C(=O)O)c1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C16H17NO4/c17-15(14(19)8-10-4-2-1-3-5-10)11-6-7-13(18)12(9-11)16(20)21/h1-7,9,14-15,18-19H,8,17H2,(H,20,21)/t14-,15+/m1/s1
InChIKeyLICCCVBAVOLCEJ-CABCVRRESA-N
MW287.32 g/mol
LogP1.69
Rot. Bonds5

About 5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid

5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid (PubChem CID 171270234) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is 5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid
PubChem CID171270234
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Name5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid
SMILESN[C@@H](c1ccc(O)c(C(=O)O)c1)[C@H](O)Cc1ccccc1
InChIInChI=1S/C16H17NO4/c17-15(14(19)8-10-4-2-1-3-5-10)11-6-7-13(18)12(9-11)16(20)21/h1-7,9,14-15,18-19H,8,17H2,(H,20,21)/t14-,15+/m1/s1
InChIKeyLICCCVBAVOLCEJ-CABCVRRESA-N
XLogP1.69
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]-2-nitrophenol;hydrochloride
CID 171261156
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]phenol
CID 171261356
(1S,2R)-1-amino-1-(3,5-dimethylphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171267421
(1R,2S)-1-amino-1-(3,5-difluorophenyl)-3-phenylpropan-2-ol
CID 171262338
5-[(1S)-1-amino-2-sulfanylethyl]-2-hydroxybenzoic acid
CID 137455023
5-(1-amino-2-sulfanylethyl)-2-hydroxybenzoic acid
CID 142463282
(1R,2S)-1-amino-1-(3,5-dichlorophenyl)-3-phenylpropan-2-ol
CID 171261805
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
CID 171261394
(1R,2S)-1-amino-1-(3-iodophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171264272
(1R,2S)-1-amino-1-(4-chloro-3-fluorophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171264003
(1S,2R)-1-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-2-ol
CID 171268731
(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-3-phenylpropan-2-ol
CID 171268459

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid (CID 171270234) is 5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid is N[C@@H](c1ccc(O)c(C(=O)O)c1)[C@H](O)Cc1ccccc1.
What is the InChIKey of 5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid?
The InChIKey is LICCCVBAVOLCEJ-CABCVRRESA-N. The full InChI is InChI=1S/C16H17NO4/c17-15(14(19)8-10-4-2-1-3-5-10)11-6-7-13(18)12(9-11)16(20)21/h1-7,9,14-15,18-19H,8,17H2,(H,20,21)/t14-,15+/m1/s1.
What are the key properties of 5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid?
5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid has a molecular weight of 287.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 171270234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).