tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate

C16H21N3O9S2 — CID 160515446

IUPACtert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1
InChIInChI=1S/C16H21N3O9S2/c1-15(2,3)27-14(23)18-13-17-9(7-29-13)11(21)10(20)6-8-12(22)19(16(8,4)5)28-30(24,25)26/h7-8H,6H2,1-5H3,(H,17,18,23)(H,24,25,26)/t8-/m1/s1
InChIKeyQTOZTQHKHVIKHA-MRVPVSSYSA-N
MW463.49 g/mol
LogP1.60
Rot. Bonds7

About tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate

tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate (PubChem CID 160515446) has the molecular formula C16H21N3O9S2 and a molecular weight of 463.49 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate
PubChem CID160515446
Molecular FormulaC16H21N3O9S2
Molecular Weight463.49 g/mol
Exact Mass463.07
IUPAC Nametert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1
InChIInChI=1S/C16H21N3O9S2/c1-15(2,3)27-14(23)18-13-17-9(7-29-13)11(21)10(20)6-8-12(22)19(16(8,4)5)28-30(24,25)26/h7-8H,6H2,1-5H3,(H,17,18,23)(H,24,25,26)/t8-/m1/s1
InChIKeyQTOZTQHKHVIKHA-MRVPVSSYSA-N
XLogP1.60
TPSA169.27 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[6-[2-[(Z)-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxopropylidene]amino]oxyethoxy]isoquinolin-1-yl]amino]piperidine-1-carboxylate
CID 172953395
[3-[3-(2-amino-1,3-thiazol-4-yl)-3-methylimino-2-oxopropyl]-2,2-dimethyl-4-oxoazetidin-1-yl] hydrogen sulfate
CID 159487494
(3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxo-1,3-oxazolidin-3-yl)methyl]azetidine-1-sulfonic acid
CID 118380247
(3S,4R)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoacetyl]amino]-2-oxo-4-[(2-oxopyrrolidin-3-yl)methyl]azetidine-1-sulfonic acid
CID 141462813
tert-butyl N-[4-[(E)-1-oxobut-2-en-2-yl]-1,3-thiazol-2-yl]carbamate
CID 88680289
2-[(Z)-[1-(2-amino-1,3-thiazol-4-yl)-3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropylidene]amino]oxy-2,2-dideuterioacetic acid
CID 172958313
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl] formate
CID 88716756
tert-butyl 3-[[6-[2-[(Z)-[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]quinolin-2-yl]amino]azetidine-1-carboxylate
CID 130407223
tert-butyl 2-[[2-[(2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl)amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate
CID 129250683
tert-butyl 2-[(Z)-[2-[[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methyl-3-[4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]propanoate
CID 129250678
3-methoxy-4-[(2-methylpropan-2-yl)oxy]-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxobut-2-enoic acid
CID 154331598
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-3-methylsulfonylprop-2-enoate
CID 56610228

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate (CID 160515446) is tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc(C(=O)C(=O)C[C@@H]2C(=O)N(OS(=O)(=O)O)C2(C)C)cs1.
What is the InChIKey of tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate?
The InChIKey is QTOZTQHKHVIKHA-MRVPVSSYSA-N. The full InChI is InChI=1S/C16H21N3O9S2/c1-15(2,3)27-14(23)18-13-17-9(7-29-13)11(21)10(20)6-8-12(22)19(16(8,4)5)28-30(24,25)26/h7-8H,6H2,1-5H3,(H,17,18,23)(H,24,25,26)/t8-/m1/s1.
What are the key properties of tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate?
tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate has a molecular weight of 463.49 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[(3S)-2,2-dimethyl-4-oxo-1-sulfooxyazetidin-3-yl]-2-oxopropanoyl]-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 160515446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).