actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid

C48H49AcN3O4 — CID 161029235

IUPACactinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid
SMILESN#CC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.O=C(O)C(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[Ac]
InChIInChI=1S/C24H24N2O.C24H25NO3.Ac/c25-17-24(27)23(16-20-10-4-1-5-11-20)26(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;26-23(24(27)28)22(16-19-10-4-1-5-11-19)25(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;/h1-15,23-24,27H,16,18-19H2;1-15,22-23,26H,16-18H2,(H,27,28);
InChIKeyFFONRNIZTXHYGI-UHFFFAOYSA-N
MW958.94 g/mol
LogP7.93
Rot. Bonds17

About actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid

actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid (PubChem CID 161029235) has the molecular formula C48H49AcN3O4 and a molecular weight of 958.94 g/mol. Its IUPAC name is actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Nameactinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid
PubChem CID161029235
Molecular FormulaC48H49AcN3O4
Molecular Weight958.94 g/mol
Exact Mass958.40
IUPAC Nameactinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid
SMILESN#CC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.O=C(O)C(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[Ac]
InChIInChI=1S/C24H24N2O.C24H25NO3.Ac/c25-17-24(27)23(16-20-10-4-1-5-11-20)26(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;26-23(24(27)28)22(16-19-10-4-1-5-11-19)25(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;/h1-15,23-24,27H,16,18-19H2;1-15,22-23,26H,16-18H2,(H,27,28);
InChIKeyFFONRNIZTXHYGI-UHFFFAOYSA-N
XLogP7.93
TPSA108.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500958.94
LogP ≤ 57.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-3-(dibenzylamino)-2-hydroxy-4-phenyl-N-(2-phenylethyl)butanamide
CID 142682853
(3S)-3-(dibenzylamino)-4-phenyl-2-phenylmethoxybutanoic acid
CID 67650954
N-tert-butyl-N-[1-cyano-2-(dibenzylamino)-3-phenylpropyl]carbamate
CID 57364394
(2R,3S)-3-(dibenzylamino)-4-phenylbutane-1,2-diol
CID 11142964
(2R,3S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 101125949
(2R,3R)-2-(dibenzylamino)-1-phenylpentan-3-ol
CID 58894379
(2S)-3-(dibenzylamino)-2-hydroxybutanoic acid
CID 118253863
2-(dibenzylamino)-3-phenylpropanenitrile
CID 135017556
(2S,3S)-2-acetyloxy-3-(dibenzylamino)-4-phenylbutanoic acid
CID 22880944
(3S)-2,3-dihydroxy-4-phenylbutanenitrile
CID 130918257
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
benzyl-[(2S)-1-cyano-1-hydroxypropan-2-yl]carbamic acid
CID 87121485

Frequently Asked Questions

What is the IUPAC name of actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid (CID 161029235) is actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid is N#CC(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.O=C(O)C(O)C(Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[Ac].
What is the InChIKey of actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is FFONRNIZTXHYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O.C24H25NO3.Ac/c25-17-24(27)23(16-20-10-4-1-5-11-20)26(18-21-12-6-2-7-13-21)19-22-14-8-3-9-15-22;26-23(24(27)28)22(16-19-10-4-1-5-11-19)25(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21;/h1-15,23-24,27H,16,18-19H2;1-15,22-23,26H,16-18H2,(H,27,28);.
What are the key properties of actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid?
actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 958.94 g/mol, XLogP of 7.93, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;3-(dibenzylamino)-2-hydroxy-4-phenylbutanenitrile;3-(dibenzylamino)-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 161029235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).