(2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile

C17H18N2O — CID 154723002

IUPAC(2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile
SMILESN#C[C@@H](O)[C@H](CCc1ccccc1)Nc1ccccc1
InChIInChI=1S/C17H18N2O/c18-13-17(20)16(19-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10,16-17,19-20H,11-12H2/t16-,17+/m0/s1
InChIKeyFXDUODTYKZUIKY-DLBZAZTESA-N
MW266.34 g/mol
LogP2.98
Rot. Bonds6

About (2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile

(2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile (PubChem CID 154723002) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile.

Molecular Properties

Compound Name(2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile
PubChem CID154723002
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile
SMILESN#C[C@@H](O)[C@H](CCc1ccccc1)Nc1ccccc1
InChIInChI=1S/C17H18N2O/c18-13-17(20)16(19-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10,16-17,19-20H,11-12H2/t16-,17+/m0/s1
InChIKeyFXDUODTYKZUIKY-DLBZAZTESA-N
XLogP2.98
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile?
The IUPAC name of (2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile (CID 154723002) is (2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile.
What is the SMILES notation for (2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile?
The canonical SMILES for (2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile is N#C[C@@H](O)[C@H](CCc1ccccc1)Nc1ccccc1.
What is the InChIKey of (2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile?
The InChIKey is FXDUODTYKZUIKY-DLBZAZTESA-N. The full InChI is InChI=1S/C17H18N2O/c18-13-17(20)16(19-15-9-5-2-6-10-15)12-11-14-7-3-1-4-8-14/h1-10,16-17,19-20H,11-12H2/t16-,17+/m0/s1.
What are the key properties of (2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile?
(2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile has a molecular weight of 266.34 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-anilino-2-hydroxy-5-phenylpentanenitrile is sourced from PubChem (CID 154723002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).