methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate

C18H20N2O6S — CID 10069077

IUPACmethyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(C)C
InChIInChI=1S/C18H20N2O6S/c1-12(2)17(18(21)26-3)19-27(24,25)16-10-6-14(7-11-16)13-4-8-15(9-5-13)20(22)23/h4-12,17,19H,1-3H3/t17-/m0/s1
InChIKeyZVKUBEYOUKLQCV-KRWDZBQOSA-N
MW392.43 g/mol
LogP2.74
Rot. Bonds7

About methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate

methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate (PubChem CID 10069077) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate
PubChem CID10069077
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Namemethyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate
SMILESCOC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(C)C
InChIInChI=1S/C18H20N2O6S/c1-12(2)17(18(21)26-3)19-27(24,25)16-10-6-14(7-11-16)13-4-8-15(9-5-13)20(22)23/h4-12,17,19H,1-3H3/t17-/m0/s1
InChIKeyZVKUBEYOUKLQCV-KRWDZBQOSA-N
XLogP2.74
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-(4''-Amino-biphenyl-4-sulfonylamino)-3-methyl-butyric acid
CID 10569743
3-Methyl-2-(4''-nitro-biphenyl-4-sulfonylamino)-butyric acid
CID 10833497
Biphenylsulfonamide carboxylate, 4
CID 24901474
Biphenylsulfonamide carboxylate, 5
CID 24901475
2-(Benzenesulfonamido)-3-(4-nitrophenyl)propanoic acid
CID 2747354
(2S,3S)-N-hydroxy-3-methyl-2-[[3-(3-nitrophenyl)phenyl]sulfonylamino]pentanamide
CID 162643228
(2S,3S)-N-hydroxy-3-methyl-2-[[3-(4-nitrophenyl)phenyl]sulfonylamino]pentanamide
CID 162677326
2-[[4-(4-Aminophenyl)phenyl]sulfonylamino]-3-methylbutanoic acid
CID 23288360
2-[(1S,2E)-1-(Trifluoromethyl)-3-(4-nitrophenyl)-3-(tosylamino)-2-propenyl]malonic acid dimethyl ester
CID 132506677
methyl (2S,3S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]-4-[4-(trifluoromethyl)phenyl]butanoate
CID 176425578
methyl (2S,3S)-4-(4-fluorophenyl)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]butanoate
CID 176425579
methyl (2S,3S)-3-methyl-2-[(4-nitrophenyl)sulfonylamino]-4-[3-(trifluoromethyl)phenyl]butanoate
CID 176425580

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate (CID 10069077) is methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate is COC(=O)[C@@H](NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate?
The InChIKey is ZVKUBEYOUKLQCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-12(2)17(18(21)26-3)19-27(24,25)16-10-6-14(7-11-16)13-4-8-15(9-5-13)20(22)23/h4-12,17,19H,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate?
methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate has a molecular weight of 392.43 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoate is sourced from PubChem (CID 10069077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).