tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

C17H26N2O7S — CID 172547749

IUPACtert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESC[C@@H](CCO)Oc1cc(C[S@](C)(=O)=NC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H26N2O7S/c1-12(6-7-20)25-15-9-13(8-14(10-15)19(22)23)11-27(5,24)18-16(21)26-17(2,3)4/h8-10,12,20H,6-7,11H2,1-5H3/t12-,27-/m0/s1
InChIKeyAFPADDSIIGTVPP-JWNZJDHWSA-N
MW402.47 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate

tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (PubChem CID 172547749) has the molecular formula C17H26N2O7S and a molecular weight of 402.47 g/mol. Its IUPAC name is tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
PubChem CID172547749
Molecular FormulaC17H26N2O7S
Molecular Weight402.47 g/mol
Exact Mass402.15
IUPAC Nametert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
SMILESC[C@@H](CCO)Oc1cc(C[S@](C)(=O)=NC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H26N2O7S/c1-12(6-7-20)25-15-9-13(8-14(10-15)19(22)23)11-27(5,24)18-16(21)26-17(2,3)4/h8-10,12,20H,6-7,11H2,1-5H3/t12-,27-/m0/s1
InChIKeyAFPADDSIIGTVPP-JWNZJDHWSA-N
XLogP3.28
TPSA128.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate with MolForge

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Related Compounds

tert-butyl N-[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 142438628
tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 140918521
[[3-(3-hydroxypropoxy)-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamic acid
CID 135346563
tert-butyl N-[[3-(4-hydroxybutoxy)-5-nitrosophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 155052124
tert-butyl-[4-[3-(methylsulfonylmethyl)-5-nitrophenoxy]pentoxy]-diphenylsilane
CID 142438604
4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81193344
3-(3,5-dimethoxyphenoxy)butan-1-ol
CID 112508096
2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148806
N-ethyl-3-nitro-5-pentan-2-yloxyaniline
CID 102989295
2-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butanoic acid
CID 104539577
3-[(3-methoxy-5-nitrophenyl)methyl-propan-2-ylamino]propan-1-ol
CID 81165975
tert-butyl N-[[3-[4-[2-(2-chloro-5-fluoropyrimidin-4-yl)-5-fluorophenoxy]butyl-(2-nitrophenyl)sulfonylamino]-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate
CID 129023305

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The IUPAC name of tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate (CID 172547749) is tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is C[C@@H](CCO)Oc1cc(C[S@](C)(=O)=NC(=O)OC(C)(C)C)cc([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
The InChIKey is AFPADDSIIGTVPP-JWNZJDHWSA-N. The full InChI is InChI=1S/C17H26N2O7S/c1-12(6-7-20)25-15-9-13(8-14(10-15)19(22)23)11-27(5,24)18-16(21)26-17(2,3)4/h8-10,12,20H,6-7,11H2,1-5H3/t12-,27-/m0/s1.
What are the key properties of tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate?
tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate has a molecular weight of 402.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(2S)-4-hydroxybutan-2-yl]oxy-5-nitrophenyl]methyl-methyl-oxo-λ6-sulfanylidene]carbamate is sourced from PubChem (CID 172547749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).