tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate

C21H23N5O5S — CID 56845534

IUPACtert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=S)n1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H23N5O5S/c1-21(2,3)31-20(27)22-17(13-30-12-14-7-5-4-6-8-14)19(32)25-18-11-15(26(28)29)9-10-16(18)23-24-25/h4-11,17H,12-13H2,1-3H3,(H,22,27)/t17-/m1/s1
InChIKeyONLHTXYLWKDWEB-QGZVFWFLSA-N
MW457.51 g/mol
LogP3.63
Rot. Bonds7

About tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate

tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate (PubChem CID 56845534) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate
PubChem CID56845534
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Nametert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=S)n1nnc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C21H23N5O5S/c1-21(2,3)31-20(27)22-17(13-30-12-14-7-5-4-6-8-14)19(32)25-18-11-15(26(28)29)9-10-16(18)23-24-25/h4-11,17H,12-13H2,1-3H3,(H,22,27)/t17-/m1/s1
InChIKeyONLHTXYLWKDWEB-QGZVFWFLSA-N
XLogP3.63
TPSA121.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
CID 10789764
tert-butyl N-[3-methyl-1-(6-nitrobenzotriazol-1-yl)-1-sulfanylidenepentan-2-yl]carbamate
CID 170836296
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitro-2-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 167996371
4-O-benzyl 1-O-[(3,5-dinitrophenyl)methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 177069182
tert-butyl N-[(2S)-1-[(2Z)-2-[[3-nitro-4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 126000264
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
(2S)-2-[[2-(4-nitrophenyl)ethanethioyl]amino]-3-phenylmethoxypropanoic acid
CID 88758133
methyl 4-(6-nitrobenzotriazol-1-yl)-4-sulfanylidenebutanoate
CID 10565708
dicyclopropylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(6-nitrobenzotriazol-1-yl)oxymethoxy]phenyl]propanoate
CID 71476310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate (CID 56845534) is tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](COCc1ccccc1)C(=S)n1nnc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate?
The InChIKey is ONLHTXYLWKDWEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-21(2,3)31-20(27)22-17(13-30-12-14-7-5-4-6-8-14)19(32)25-18-11-15(26(28)29)9-10-16(18)23-24-25/h4-11,17H,12-13H2,1-3H3,(H,22,27)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate has a molecular weight of 457.51 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-(6-nitrobenzotriazol-1-yl)-3-phenylmethoxy-1-sulfanylidenepropan-2-yl]carbamate is sourced from PubChem (CID 56845534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).