[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

C20H22N4O8S — CID 40938318

IUPAC[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@H](C(=O)NC(N)=O)C(C)C
InChIInChI=1S/C20H22N4O8S/c1-11(2)17(18(25)22-20(21)27)32-19(26)14-6-4-5-7-15(14)23-33(30,31)16-10-13(24(28)29)9-8-12(16)3/h4-11,17,23H,1-3H3,(H3,21,22,25,27)/t17-/m0/s1
InChIKeyBLPXKMLASWMLER-KRWDZBQOSA-N
MW478.48 g/mol
LogP2.08
Rot. Bonds8

About [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (PubChem CID 40938318) has the molecular formula C20H22N4O8S and a molecular weight of 478.48 g/mol. Its IUPAC name is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
PubChem CID40938318
Molecular FormulaC20H22N4O8S
Molecular Weight478.48 g/mol
Exact Mass478.12
IUPAC Name[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@H](C(=O)NC(N)=O)C(C)C
InChIInChI=1S/C20H22N4O8S/c1-11(2)17(18(25)22-20(21)27)32-19(26)14-6-4-5-7-15(14)23-33(30,31)16-10-13(24(28)29)9-8-12(16)3/h4-11,17,23H,1-3H3,(H3,21,22,25,27)/t17-/m0/s1
InChIKeyBLPXKMLASWMLER-KRWDZBQOSA-N
XLogP2.08
TPSA187.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.08
H-Bond Donors ≤ 53
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

[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 16797488
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(3-nitrophenyl)sulfonylamino]benzoate
CID 16796569
[(2R)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-(methanesulfonamido)benzoate
CID 7740648
phenacyl 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 3311794
2-[(2-methyl-5-nitrophenyl)sulfonylamino]-N-propylbenzamide
CID 40690037
N-(2-aminophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 43605579
[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 4966747
N-(2-iodophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 2944627
N-(2-fluorophenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 7107842
1,1-dimethyl-3-[2-[(2-methyl-5-nitrophenyl)sulfonylamino]phenyl]urea
CID 55811259
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-chlorobenzoate
CID 7866412
2-methyl-5-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 2961153

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The IUPAC name of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (CID 40938318) is [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.
What is the SMILES notation for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The canonical SMILES for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@H](C(=O)NC(N)=O)C(C)C.
What is the InChIKey of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
The InChIKey is BLPXKMLASWMLER-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N4O8S/c1-11(2)17(18(25)22-20(21)27)32-19(26)14-6-4-5-7-15(14)23-33(30,31)16-10-13(24(28)29)9-8-12(16)3/h4-11,17,23H,1-3H3,(H3,21,22,25,27)/t17-/m0/s1.
What are the key properties of [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 478.48 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 40938318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).