propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate

C20H23N3O8S — CID 55821463

IUPACpropan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCONS(=O)(=O)c1ccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O8S/c1-13(2)31-19(24)12-17(16-6-4-5-7-18(16)23(26)27)21-20(25)14-8-10-15(11-9-14)32(28,29)22-30-3/h4-11,13,17,22H,12H2,1-3H3,(H,21,25)
InChIKeyUSCFAPLJUXUNJB-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.25
Rot. Bonds10

About propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate (PubChem CID 55821463) has the molecular formula C20H23N3O8S and a molecular weight of 465.48 g/mol. Its IUPAC name is propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
PubChem CID55821463
Molecular FormulaC20H23N3O8S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Namepropan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
SMILESCONS(=O)(=O)c1ccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23N3O8S/c1-13(2)31-19(24)12-17(16-6-4-5-7-18(16)23(26)27)21-20(25)14-8-10-15(11-9-14)32(28,29)22-30-3/h4-11,13,17,22H,12H2,1-3H3,(H,21,25)
InChIKeyUSCFAPLJUXUNJB-UHFFFAOYSA-N
XLogP2.25
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

propan-2-yl 3-[(4-methoxybenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637872
propan-2-yl 3-[[4-(carbamoylamino)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 43041638
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(6-chloropyridine-3-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 46697878
propan-2-yl 3-(3H-benzimidazole-5-carbonylamino)-3-(2-nitrophenyl)propanoate
CID 42920453
propan-2-yl 3-[[1-methyl-4-(methylsulfamoyl)pyrrole-2-carbonyl]amino]-3-(2-nitrophenyl)propanoate
CID 55471990
propan-2-yl 3-[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]amino]-3-(2-nitrophenyl)propanoate
CID 55440052
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(3-amino-3-phenylpropanoyl)amino]-3-(2-nitrophenyl)propanoate
CID 119949158
propan-2-yl 3-[(2,5-dichlorobenzoyl)amino]-3-(2-nitrophenyl)propanoate
CID 46637762
propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate
CID 55434667
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate (CID 55821463) is propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate is CONS(=O)(=O)c1ccc(C(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate?
The InChIKey is USCFAPLJUXUNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O8S/c1-13(2)31-19(24)12-17(16-6-4-5-7-18(16)23(26)27)21-20(25)14-8-10-15(11-9-14)32(28,29)22-30-3/h4-11,13,17,22H,12H2,1-3H3,(H,21,25).
What are the key properties of propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate has a molecular weight of 465.48 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55821463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).