methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

C21H26N2O7S — CID 177407152

IUPACmethyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N2O7S/c1-21(2,3)30-16-12-10-15(11-13-16)14-18(20(24)29-5)22(4)31(27,28)19-9-7-6-8-17(19)23(25)26/h6-13,18H,14H2,1-5H3/t18-/m0/s1
InChIKeyNIOIYQFSVJGSDQ-SFHVURJKSA-N
MW450.51 g/mol
LogP3.18
Rot. Bonds8

About methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate

methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (PubChem CID 177407152) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
PubChem CID177407152
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC Namemethyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H26N2O7S/c1-21(2,3)30-16-12-10-15(11-13-16)14-18(20(24)29-5)22(4)31(27,28)19-9-7-6-8-17(19)23(25)26/h6-13,18H,14H2,1-5H3/t18-/m0/s1
InChIKeyNIOIYQFSVJGSDQ-SFHVURJKSA-N
XLogP3.18
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.18
H-Bond Donors ≤ 50
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

N-[(2R)-1-(4-methoxyphenyl)-3-methylbut-3-en-2-yl]-N-(3-methylbut-3-enyl)-2-nitrobenzenesulfonamide
CID 23649775
N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 177405776
methyl 2-[2-bromoethyl-(2-nitrophenyl)sulfonylamino]propanoate
CID 20791936
methyl 2-[2-[amino-(2-nitrophenyl)sulfonylamino]butanoylamino]propanoate
CID 142888674
methyl (2R,3R)-3-hydroxy-2-[(2-nitrophenyl)sulfonyl-prop-2-ynylamino]butanoate
CID 10665934
(2S)-3,3-dimethyl-2-[methyl-(2-nitrophenyl)sulfonylamino]butanoyl chloride
CID 159118869
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
methyl (2S)-2-[3-methylidenehexyl-(2-nitrophenyl)sulfonylamino]pent-4-enoate
CID 86631214
N-(2-methoxyethyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 38253533
3-amino-2-methyl-2-[methyl-(2-nitrophenyl)sulfonylamino]propanoic acid
CID 175359494
methyl (2R,5S)-5-[(2-nitrophenyl)sulfonylamino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]hexanoate
CID 152873513

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate (CID 177407152) is methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)N(C)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
The InChIKey is NIOIYQFSVJGSDQ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-21(2,3)30-16-12-10-15(11-13-16)14-18(20(24)29-5)22(4)31(27,28)19-9-7-6-8-17(19)23(25)26/h6-13,18H,14H2,1-5H3/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate?
methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate has a molecular weight of 450.51 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[methyl-(2-nitrophenyl)sulfonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoate is sourced from PubChem (CID 177407152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).