(3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one

C27H29NO3 — CID 11154243

IUPAC(3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
SMILESO=C1OCC[C@H]1[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO3/c29-26(24-16-17-31-27(24)30)25(18-21-10-4-1-5-11-21)28(19-22-12-6-2-7-13-22)20-23-14-8-3-9-15-23/h1-15,24-26,29H,16-20H2/t24-,25-,26-/m0/s1
InChIKeyHQVNRUCZIFXSTD-GSDHBNRESA-N
MW415.53 g/mol
LogP4.22
Rot. Bonds9

About (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one

(3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one (PubChem CID 11154243) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
PubChem CID11154243
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
SMILESO=C1OCC[C@H]1[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO3/c29-26(24-16-17-31-27(24)30)25(18-21-10-4-1-5-11-21)28(19-22-12-6-2-7-13-22)20-23-14-8-3-9-15-23/h1-15,24-26,29H,16-20H2/t24-,25-,26-/m0/s1
InChIKeyHQVNRUCZIFXSTD-GSDHBNRESA-N
XLogP4.22
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one with MolForge

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Related Compounds

(3S,4S)-tert-Butyl 4-dibenzylamino-3-hydroxy-5-phenylpentanoate
CID 10599465
(3S,5S)-5-[(1S)-1-(dibenzylamino)-2-methylpropyl]-3-methyloxolan-2-one
CID 10970195
methyl (4R,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate
CID 11122855
(3R)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxypropyl]oxolan-2-one
CID 11221468
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 11280484
(3S)-3-[(1R,2S)-2-(dibenzylamino)-1-hydroxy-4-methylpentyl]oxolan-2-one
CID 11372457
(3R)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one
CID 11384471
(3R)-3-[(1R,2S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentyl]oxolan-2-one
CID 11785238
methyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 13949679
methyl (3R,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 13949681
methyl (4S,5S)-5-(dibenzylamino)-4-hydroxy-2-methylidene-6-phenylhexanoate
CID 134918779
ethyl (2S,3R)-1-benzhydryl-2-(1-hydroxybutyl)-3-phenylaziridine-2-carboxylate
CID 134997457

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one?
The IUPAC name of (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one (CID 11154243) is (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one is O=C1OCC[C@H]1[C@H](O)[C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one?
The InChIKey is HQVNRUCZIFXSTD-GSDHBNRESA-N. The full InChI is InChI=1S/C27H29NO3/c29-26(24-16-17-31-27(24)30)25(18-21-10-4-1-5-11-21)28(19-22-12-6-2-7-13-22)20-23-14-8-3-9-15-23/h1-15,24-26,29H,16-20H2/t24-,25-,26-/m0/s1.
What are the key properties of (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one?
(3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one has a molecular weight of 415.53 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S,2S)-2-(dibenzylamino)-1-hydroxy-3-phenylpropyl]oxolan-2-one is sourced from PubChem (CID 11154243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).