3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate

C27H28N2O3 — CID 15058023

IUPAC3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate
SMILESCC(=O)OCCC[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O3/c1-20(30)32-19-11-18-24-25(26(31)28-24)29-27(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-10,12-17,24-25,29H,11,18-19H2,1H3,(H,28,31)/t24-,25-/m0/s1
InChIKeyDIPBLEKWHSVUDO-DQEYMECFSA-N
MW428.53 g/mol
LogP3.78
Rot. Bonds9

About 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate

3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate (PubChem CID 15058023) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate.

Molecular Properties

Compound Name3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate
PubChem CID15058023
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate
SMILESCC(=O)OCCC[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H28N2O3/c1-20(30)32-19-11-18-24-25(26(31)28-24)29-27(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-10,12-17,24-25,29H,11,18-19H2,1H3,(H,28,31)/t24-,25-/m0/s1
InChIKeyDIPBLEKWHSVUDO-DQEYMECFSA-N
XLogP3.78
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-4-propoxy-3-(tritylamino)azetidin-2-one
CID 70150205
methyl 2-[(2S,3R)-4-oxo-3-(tritylamino)azetidin-2-yl]sulfanylacetate
CID 56636018
ethyl 1-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
CID 70415279
(3S,4S)-4-propan-2-yloxy-3-(tritylamino)azetidin-2-one
CID 139901419
[(2R,3R)-4-oxo-3-(tritylamino)azetidin-2-yl] methanesulfonate
CID 139901418
methyl 1-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
CID 70416147
(3R,4R)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one
CID 54219948
(3R,4S)-4-(2-hydroxyethylsulfanyl)-3-(tritylamino)azetidin-2-one
CID 56613969
methyl 3-[(2R,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]triazole-4-carboxylate
CID 70448568
3-[[(4-iodophenyl)-diphenylmethyl]amino]-4-(2-methylpropoxy)azetidin-2-one
CID 18425150
benzoic acid;butyl acetate
CID 67420594
methyl 3-[4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]propanoate
CID 67630207

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate?
The IUPAC name of 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate (CID 15058023) is 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate.
What is the SMILES notation for 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate?
The canonical SMILES for 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate is CC(=O)OCCC[C@@H]1NC(=O)[C@H]1NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate?
The InChIKey is DIPBLEKWHSVUDO-DQEYMECFSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-20(30)32-19-11-18-24-25(26(31)28-24)29-27(21-12-5-2-6-13-21,22-14-7-3-8-15-22)23-16-9-4-10-17-23/h2-10,12-17,24-25,29H,11,18-19H2,1H3,(H,28,31)/t24-,25-/m0/s1.
What are the key properties of 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate?
3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate has a molecular weight of 428.53 g/mol, XLogP of 3.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-4-oxo-3-(tritylamino)azetidin-2-yl]propyl acetate is sourced from PubChem (CID 15058023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).