tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate

C27H34N2O7S — CID 152906999

IUPACtert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)C[C@@H](Cc1ccc2c(c1)CCCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C27H34N2O7S/c1-18(28-37(34,35)25-12-8-7-11-23(25)29(32)33)24(30)17-22(26(31)36-27(2,3)4)16-19-13-14-20-9-5-6-10-21(20)15-19/h7-8,11-15,18,22,28H,5-6,9-10,16-17H2,1-4H3/t18-,22+/m0/s1
InChIKeyUGLGNUZTIBTWSN-PGRDOPGGSA-N
MW530.64 g/mol
LogP4.30
Rot. Bonds10

About tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate

tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate (PubChem CID 152906999) has the molecular formula C27H34N2O7S and a molecular weight of 530.64 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate
PubChem CID152906999
Molecular FormulaC27H34N2O7S
Molecular Weight530.64 g/mol
Exact Mass530.21
IUPAC Nametert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate
SMILESC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)C[C@@H](Cc1ccc2c(c1)CCCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C27H34N2O7S/c1-18(28-37(34,35)25-12-8-7-11-23(25)29(32)33)24(30)17-22(26(31)36-27(2,3)4)16-19-13-14-20-9-5-6-10-21(20)15-19/h7-8,11-15,18,22,28H,5-6,9-10,16-17H2,1-4H3/t18-,22+/m0/s1
InChIKeyUGLGNUZTIBTWSN-PGRDOPGGSA-N
XLogP4.30
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.64
LogP ≤ 54.30
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 (2R,5S)-2-[(3,4-dimethylphenyl)methyl]-5-[(2-nitrophenyl)sulfonylamino]-4-oxohexanoate
CID 161211928
methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate
CID 152873513
tert-butyl (2S)-3-(3,4-dimethylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 126559293
2-nitro-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzenesulfonamide
CID 28533880
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
tert-butyl (2S)-3-(2,6-difluoro-4-methylphenyl)-2-[[(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoyl]amino]propanoate
CID 138660314
tert-butyl (2S)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(3S)-3-(methoxymethyl)-4-(2-nitrophenyl)sulfonyl-2,6-dioxopiperazin-1-yl]propanoate
CID 138659899
tert-butyl (2S)-2-[(3S)-3-(cyclopropylmethyl)-4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660170
(2R)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767454
2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 4668880
(2S)-2-[(2-nitrophenyl)sulfonylamino]propanoic acid
CID 767456
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
CID 159506987

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate?
The IUPAC name of tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate (CID 152906999) is tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate?
The canonical SMILES for tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate is C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)C[C@@H](Cc1ccc2c(c1)CCCC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate?
The InChIKey is UGLGNUZTIBTWSN-PGRDOPGGSA-N. The full InChI is InChI=1S/C27H34N2O7S/c1-18(28-37(34,35)25-12-8-7-11-23(25)29(32)33)24(30)17-22(26(31)36-27(2,3)4)16-19-13-14-20-9-5-6-10-21(20)15-19/h7-8,11-15,18,22,28H,5-6,9-10,16-17H2,1-4H3/t18-,22+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate?
tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate has a molecular weight of 530.64 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)hexanoate is sourced from PubChem (CID 152906999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).