[(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate

C25H34N3O11PS — CID 67065542

IUPAC[(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate
SMILESCC(C)CN(C([C@@H]1CCOC1)[C@H](OP(=O)(O)O)[C@H](Cc1ccccc1)OC(N)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H34N3O11PS/c1-17(2)15-27(41(35,36)21-10-8-20(9-11-21)28(30)31)23(19-12-13-37-16-19)24(39-40(32,33)34)22(38-25(26)29)14-18-6-4-3-5-7-18/h3-11,17,19,22-24H,12-16H2,1-2H3,(H2,26,29)(H2,32,33,34)/t19-,22+,23?,24-/m1/s1
InChIKeyQPTBARPMLSTZME-BJHOICRXSA-N
MW615.60 g/mol
LogP2.83
Rot. Bonds14

About [(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate

[(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate (PubChem CID 67065542) has the molecular formula C25H34N3O11PS and a molecular weight of 615.60 g/mol. Its IUPAC name is [(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate
PubChem CID67065542
Molecular FormulaC25H34N3O11PS
Molecular Weight615.60 g/mol
Exact Mass615.17
IUPAC Name[(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate
SMILESCC(C)CN(C([C@@H]1CCOC1)[C@H](OP(=O)(O)O)[C@H](Cc1ccccc1)OC(N)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H34N3O11PS/c1-17(2)15-27(41(35,36)21-10-8-20(9-11-21)28(30)31)23(19-12-13-37-16-19)24(39-40(32,33)34)22(38-25(26)29)14-18-6-4-3-5-7-18/h3-11,17,19,22-24H,12-16H2,1-2H3,(H2,26,29)(H2,32,33,34)/t19-,22+,23?,24-/m1/s1
InChIKeyQPTBARPMLSTZME-BJHOICRXSA-N
XLogP2.83
TPSA208.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.60
LogP ≤ 52.83
H-Bond Donors ≤ 53
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-[hydroxy-[(3R)-oxolan-3-yl]oxyphosphoryl]oxy-1-phenylbutan-2-yl] carbamate
CID 66693902
[(3S)-oxolan-3-yl] N-[4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;phosphoric acid
CID 142035270
oxolan-3-yl 5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-benzyl-4-phosphonooxypentanoate
CID 58492175
hydroxy-[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl]oxy-oxophosphanium
CID 159802881
methyl-[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-2-yloxycarbonylamino)-4-phenylbutan-2-yl]oxyphosphinic acid
CID 20582850
[1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-(oxolan-3-yloxycarbonylamino)-4-phenylbutan-2-yl] 2-propoxyacetate
CID 20582852
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-3-methylpentanoate
CID 4184123
[(2R,3S)-3-amino-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-phenylbutan-2-yl] dihydrogen phosphate;tert-butyl N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate;tert-butyl N-[(2S,3R)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate;tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate;(4-nitrophenyl) oxolan-3-yl carbonate;[(3R)-oxolan-3-yl] N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate;[(3R)-oxolan-3-yl] N-[(2S,3R)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenyl-3-phosphonooxybutan-2-yl]carbamate;hydrochloride
CID 158199626
benzyl-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamic acid
CID 23385504
[(2R,3S)-1-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-3-[[(3S)-oxolan-3-yl]oxycarbonylamino]-4-phenylbutan-2-yl] 5-[(1S,4R)-2,3,4,6-tetraacetyloxy-1-hydroxy-5-methylhexoxy]pentanoate
CID 89150242
[(3S)-oxolan-3-yl] (4S,5R)-5-[[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-benzyl-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate;[(3S)-oxolan-3-yl] (4S,5R)-4-benzyl-5-[[2-methylpropyl-(4-nitrophenyl)sulfonylamino]methyl]-2-oxo-1,3,2-oxazaphospholidin-2-ium-3-carboxylate
CID 157126216
ethyl 2-[benzyl-(4-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 4154326

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate?
The IUPAC name of [(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate (CID 67065542) is [(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate.
What is the SMILES notation for [(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate?
The canonical SMILES for [(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate is CC(C)CN(C([C@@H]1CCOC1)[C@H](OP(=O)(O)O)[C@H](Cc1ccccc1)OC(N)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate?
The InChIKey is QPTBARPMLSTZME-BJHOICRXSA-N. The full InChI is InChI=1S/C25H34N3O11PS/c1-17(2)15-27(41(35,36)21-10-8-20(9-11-21)28(30)31)23(19-12-13-37-16-19)24(39-40(32,33)34)22(38-25(26)29)14-18-6-4-3-5-7-18/h3-11,17,19,22-24H,12-16H2,1-2H3,(H2,26,29)(H2,32,33,34)/t19-,22+,23?,24-/m1/s1.
What are the key properties of [(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate?
[(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate has a molecular weight of 615.60 g/mol, XLogP of 2.83, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-[2-methylpropyl-(4-nitrophenyl)sulfonylamino]-4-[(3S)-oxolan-3-yl]-1-phenyl-3-phosphonooxybutan-2-yl] carbamate is sourced from PubChem (CID 67065542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).