tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate

C23H36N2O6S — CID 102600067

IUPACtert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](CC(=O)OC(C)(C)C)SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H36N2O6S/c1-15(2)20(24-21(27)31-23(6,7)8)18(13-19(26)30-22(3,4)5)32-14-16-11-9-10-12-17(16)25(28)29/h9-12,15,18,20H,13-14H2,1-8H3,(H,24,27)/t18-,20-/m0/s1
InChIKeyPKKJUFLSJKULFE-ICSRJNTNSA-N
MW468.62 g/mol
LogP5.48
Rot. Bonds9

About tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate

tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate (PubChem CID 102600067) has the molecular formula C23H36N2O6S and a molecular weight of 468.62 g/mol. Its IUPAC name is tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate
PubChem CID102600067
Molecular FormulaC23H36N2O6S
Molecular Weight468.62 g/mol
Exact Mass468.23
IUPAC Nametert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](CC(=O)OC(C)(C)C)SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H36N2O6S/c1-15(2)20(24-21(27)31-23(6,7)8)18(13-19(26)30-22(3,4)5)32-14-16-11-9-10-12-17(16)25(28)29/h9-12,15,18,20H,13-14H2,1-8H3,(H,24,27)/t18-,20-/m0/s1
InChIKeyPKKJUFLSJKULFE-ICSRJNTNSA-N
XLogP5.48
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 55.48
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'}

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Related Compounds

tert-butyl N-[(2S)-1-(2-nitroanilino)propan-2-yl]carbamate
CID 129397779
tert-butyl (3S)-4-[5-(aminooxymethyl)-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770933
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
tert-butyl (3S)-4-[5-[(1,3-dioxoisoindol-2-yl)oxymethyl]-2-nitrophenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 140770884
tert-butyl N-[1-(2-nitroanilino)propyl]carbamate
CID 175097352
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate?
The IUPAC name of tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate (CID 102600067) is tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate.
What is the SMILES notation for tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate?
The canonical SMILES for tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate is CC(C)[C@H](NC(=O)OC(C)(C)C)[C@H](CC(=O)OC(C)(C)C)SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate?
The InChIKey is PKKJUFLSJKULFE-ICSRJNTNSA-N. The full InChI is InChI=1S/C23H36N2O6S/c1-15(2)20(24-21(27)31-23(6,7)8)18(13-19(26)30-22(3,4)5)32-14-16-11-9-10-12-17(16)25(28)29/h9-12,15,18,20H,13-14H2,1-8H3,(H,24,27)/t18-,20-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate?
tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate has a molecular weight of 468.62 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-5-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(2-nitrophenyl)methylsulfanyl]hexanoate is sourced from PubChem (CID 102600067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).