tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate

C19H25N5O6S — CID 10789764

IUPACtert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=S)n1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H25N5O6S/c1-18(2,3)29-15(25)10-13(20-17(26)30-19(4,5)6)16(31)23-14-9-11(24(27)28)7-8-12(14)21-22-23/h7-9,13H,10H2,1-6H3,(H,20,26)/t13-/m0/s1
InChIKeyOBDRGXNDANSXPH-ZDUSSCGKSA-N
MW451.51 g/mol
LogP3.14
Rot. Bonds5

About tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate

tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate (PubChem CID 10789764) has the molecular formula C19H25N5O6S and a molecular weight of 451.51 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
PubChem CID10789764
Molecular FormulaC19H25N5O6S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC Nametert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
SMILESCC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=S)n1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C19H25N5O6S/c1-18(2,3)29-15(25)10-13(20-17(26)30-19(4,5)6)16(31)23-14-9-11(24(27)28)7-8-12(14)21-22-23/h7-9,13H,10H2,1-6H3,(H,20,26)/t13-/m0/s1
InChIKeyOBDRGXNDANSXPH-ZDUSSCGKSA-N
XLogP3.14
TPSA138.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate
CID 56845534
tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
CID 170836296
methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
CID 10565708
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
methyl (2S)-4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 171477669
ethyl 4-(1-methyl-5-nitrobenzimidazol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 175541003
dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate
CID 71476310
1-O-[(3,5-dinitrophenyl)methyl] 4-O-phenyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069183
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131
tert-butyl N-[1-(benzotriazol-1-yl)-1-oxopropan-2-yl]carbamate
CID 3812742
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate?
The IUPAC name of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate (CID 10789764) is tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate?
The canonical SMILES for tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate is CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=S)n1nnc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate?
The InChIKey is OBDRGXNDANSXPH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H25N5O6S/c1-18(2,3)29-15(25)10-13(20-17(26)30-19(4,5)6)16(31)23-14-9-11(24(27)28)7-8-12(14)21-22-23/h7-9,13H,10H2,1-6H3,(H,20,26)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate?
tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate has a molecular weight of 451.51 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate is sourced from PubChem (CID 10789764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).