(4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate

C20H24N4O8S2 — CID 22243033

IUPAC(4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate
SMILESCC(C)N(CC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(OS(C)(=O)=O)C2)n1
InChIInChI=1S/C20H24N4O8S2/c1-13(2)23(10-18(25)31-11-14-4-6-15(7-5-14)24(27)28)19(26)17-12-33-20(21-17)22-8-16(9-22)32-34(3,29)30/h4-7,12-13,16H,8-11H2,1-3H3
InChIKeyATXLDUOEVRBSQS-UHFFFAOYSA-N
MW512.57 g/mol
LogP1.81
Rot. Bonds10

About (4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate

(4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate (PubChem CID 22243033) has the molecular formula C20H24N4O8S2 and a molecular weight of 512.57 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate
PubChem CID22243033
Molecular FormulaC20H24N4O8S2
Molecular Weight512.57 g/mol
Exact Mass512.10
IUPAC Name(4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate
SMILESCC(C)N(CC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(OS(C)(=O)=O)C2)n1
InChIInChI=1S/C20H24N4O8S2/c1-13(2)23(10-18(25)31-11-14-4-6-15(7-5-14)24(27)28)19(26)17-12-33-20(21-17)22-8-16(9-22)32-34(3,29)30/h4-7,12-13,16H,8-11H2,1-3H3
InChIKeyATXLDUOEVRBSQS-UHFFFAOYSA-N
XLogP1.81
TPSA149.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[methyl-[2-[(4-nitrophenyl)methoxycarbonylamino]ethyl]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 22242994
[1-[4-[(4-nitrophenyl)methoxycarbonyl-piperidin-4-ylcarbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] methanesulfonate
CID 90711972
S-[1-[4-[ethyl-[(4-nitrophenyl)methoxycarbonylamino]carbamoyl]-1,3-thiazol-2-yl]azetidin-3-yl] ethanethioate
CID 87884674
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
2-(3-tert-butyl-2-diphenylsilyloxyazetidin-1-yl)-N-[2-[(4-nitrophenyl)methoxyamino]ethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 173231792
(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18638793
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
[1-(4-carbamoyl-1,3-thiazol-2-yl)pyrrolidin-3-yl] methanesulfonate
CID 22242894
(4-nitrophenyl)methyl (2S,4R)-2-[(1R)-1-hydroxy-4-[(4-nitrophenyl)methoxycarbonylamino]butyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 10675232
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
(4-nitrophenyl)methyl (2S,4R)-2-[(1R,2R)-2-(dimethylcarbamoyl)cyclopropyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57235017
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate (CID 22243033) is (4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate is CC(C)N(CC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)c1csc(N2CC(OS(C)(=O)=O)C2)n1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate?
The InChIKey is ATXLDUOEVRBSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O8S2/c1-13(2)23(10-18(25)31-11-14-4-6-15(7-5-14)24(27)28)19(26)17-12-33-20(21-17)22-8-16(9-22)32-34(3,29)30/h4-7,12-13,16H,8-11H2,1-3H3.
What are the key properties of (4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate?
(4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate has a molecular weight of 512.57 g/mol, XLogP of 1.81, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[[2-(3-methylsulfonyloxyazetidin-1-yl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]acetate is sourced from PubChem (CID 22243033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).