methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate

C25H24N2O3S — CID 56636018

IUPACmethyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2O3S/c1-30-21(28)17-31-24-22(23(29)26-24)27-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,22,24,27H,17H2,1H3,(H,26,29)/t22-,24+/m1/s1
InChIKeyBHPBDGORZAUFAL-VWNXMTODSA-N
MW432.55 g/mol
LogP3.30
Rot. Bonds8

About methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate

methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate (PubChem CID 56636018) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate
PubChem CID56636018
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Namemethyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate
SMILESCOC(=O)CS[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H24N2O3S/c1-30-21(28)17-31-24-22(23(29)26-24)27-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,22,24,27H,17H2,1H3,(H,26,29)/t22-,24+/m1/s1
InChIKeyBHPBDGORZAUFAL-VWNXMTODSA-N
XLogP3.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate (CID 56636018) is methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate is COC(=O)CS[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate?
The InChIKey is BHPBDGORZAUFAL-VWNXMTODSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-30-21(28)17-31-24-22(23(29)26-24)27-25(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,22,24,27H,17H2,1H3,(H,26,29)/t22-,24+/m1/s1.
What are the key properties of methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate?
methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate has a molecular weight of 432.55 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate is sourced from PubChem (CID 56636018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).