(3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one

C24H24N2O2S — CID 56613969

IUPAC(3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one
SMILESO=C1N[C@@H](SCCO)[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24N2O2S/c27-16-17-29-23-21(22(28)25-23)26-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23,26-27H,16-17H2,(H,25,28)/t21-,23+/m1/s1
InChIKeyQBWGVVFRLIDQRF-GGAORHGYSA-N
MW404.54 g/mol
LogP3.12
Rot. Bonds8

About (3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one

(3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one (PubChem CID 56613969) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is (3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one
PubChem CID56613969
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name(3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one
SMILESO=C1N[C@@H](SCCO)[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H24N2O2S/c27-16-17-29-23-21(22(28)25-23)26-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23,26-27H,16-17H2,(H,25,28)/t21-,23+/m1/s1
InChIKeyQBWGVVFRLIDQRF-GGAORHGYSA-N
XLogP3.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-benzhydryl-2-(2-oxo-tetrahydro-thiophen-3-ylamino)-3-phenyl-propionamide
CID 59159406
(3S)-4-fluoro-3-tritylamino-2-oxoazetidine
CID 53660755
(3R)-4-fluoro-3-tritylamino-2-oxoazetidine
CID 53660756
3-(Triphenylmethylamino)-4-(3-p-fluorophenylprop-2-ynylthio) azetidin-2-one
CID 53944058
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide
CID 67623004
2-(2-benzylsulfinyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]propanamide
CID 67635028
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]butanamide
CID 67635278
2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)-N-[1-(4-fluorophenyl)hexyl]pentanamide
CID 67699404
(3r,4r)-4-(Methylsulfinyl)-3-(tritylamino)azetidin-2-one
CID 13877546
(2S)-N-hydroxy-4-methylsulfanyl-2-(tritylamino)butanamide
CID 14243176
N-trityl-glycyl-l-leucyl-l-methioninamide
CID 129729993
N-(1,2-diphenylethyl)-2-(3-fluorophenyl)-3-propanoyl-1,3-thiazolidine-4-carboxamide
CID 4272649

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one?
The IUPAC name of (3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one (CID 56613969) is (3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one is O=C1N[C@@H](SCCO)[C@@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one?
The InChIKey is QBWGVVFRLIDQRF-GGAORHGYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c27-16-17-29-23-21(22(28)25-23)26-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23,26-27H,16-17H2,(H,25,28)/t21-,23+/m1/s1.
What are the key properties of (3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one?
(3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one has a molecular weight of 404.54 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one is sourced from PubChem (CID 56613969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).