tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C26H38IN3O8S — CID 90301449

IUPACtert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2CCCI)CS(=O)(=O)C1(C)C
InChIInChI=1S/C26H38IN3O8S/c1-23(2,3)37-21(31)29(22(32)38-24(4,5)6)20-25(7,8)39(35,36)16-26(9,28-20)19-15-18(30(33)34)13-12-17(19)11-10-14-27/h12-13,15H,10-11,14,16H2,1-9H3/t26-/m0/s1
InChIKeyCXLCOBJJZMFYAZ-SANMLTNESA-N
MW679.57 g/mol
LogP5.96
Rot. Bonds5

About tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 90301449) has the molecular formula C26H38IN3O8S and a molecular weight of 679.57 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID90301449
Molecular FormulaC26H38IN3O8S
Molecular Weight679.57 g/mol
Exact Mass679.14
IUPAC Nametert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2CCCI)CS(=O)(=O)C1(C)C
InChIInChI=1S/C26H38IN3O8S/c1-23(2,3)37-21(31)29(22(32)38-24(4,5)6)20-25(7,8)39(35,36)16-26(9,28-20)19-15-18(30(33)34)13-12-17(19)11-10-14-27/h12-13,15H,10-11,14,16H2,1-9H3/t26-/m0/s1
InChIKeyCXLCOBJJZMFYAZ-SANMLTNESA-N
XLogP5.96
TPSA145.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.57
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-(2,4,4-trimethylpentan-2-yloxycarbonyl)carbamic acid
CID 90301451
tert-butyl N-[(3R)-3-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 142379413
tert-butyl N-[(4aR,11bR)-3,3,11b-trimethyl-10-nitro-4,4-dioxo-5,6-dihydro-4aH-[1]benzothiepino[4,5-b][1,4]thiazin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 86728138
[3-(2-fluoro-5-nitrophenyl)-3,6,6-trimethyl-1,1-dioxo-2-prop-2-enyl-2H-1,4-thiazin-5-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 90301762
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
ethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-nitrobenzoate
CID 54307927
tert-butyl N-[(5R)-5-(5-amino-2-fluorophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;ethanol
CID 161314014
tert-butyl N-[(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-yl]carbamate;(5R)-5-(2-fluoro-5-nitrophenyl)-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 159609643
tert-butyl N-methyl-N-[[2-(1-methylpyrazol-4-yl)-5-nitrophenyl]methyl]carbamate
CID 59315135
tert-butyl 2-[(4aR,7aS)-5-(fluoromethyl)-7a-(2-fluoro-5-nitrophenyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
CID 162048452
tert-butyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[(5-methoxypyridine-2-carbonyl)amino]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
CID 118661965
tert-butyl N-[(7R)-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-9-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;hepta-1,3,5-triyne;hexa-1,3,5-triyne;octa-2,4,6-triyne;penta-1,3-diyne;prop-2-enyl (7R)-7-(5-amino-2-fluorophenyl)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-methyl-5,5-dioxo-5λ6-thia-2-aza-8-azoniaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-[2-fluoro-5-[2-(5-methyl-2-pyridinyl)-2-oxoethyl]phenyl]-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate;prop-2-enyl (7R)-9-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-7-(2-fluoro-5-nitrophenyl)-7-methyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-ene-2-carboxylate
CID 157277419

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 90301449) is tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)C1=N[C@](C)(c2cc([N+](=O)[O-])ccc2CCCI)CS(=O)(=O)C1(C)C.
What is the InChIKey of tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CXLCOBJJZMFYAZ-SANMLTNESA-N. The full InChI is InChI=1S/C26H38IN3O8S/c1-23(2,3)37-21(31)29(22(32)38-24(4,5)6)20-25(7,8)39(35,36)16-26(9,28-20)19-15-18(30(33)34)13-12-17(19)11-10-14-27/h12-13,15H,10-11,14,16H2,1-9H3/t26-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 679.57 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[2-(3-iodopropyl)-5-nitrophenyl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 90301449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).