benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate

C23H30N2O6S — CID 70094571

IUPACbenzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)OCc2ccccc2)(C(C)C)C(C)(C)C(N)=O)cc1
InChIInChI=1S/C23H30N2O6S/c1-16(2)23(22(3,4)20(24)26,21(27)31-15-17-9-7-6-8-10-17)25-32(28,29)19-13-11-18(30-5)12-14-19/h6-14,16,25H,15H2,1-5H3,(H2,24,26)
InChIKeyNYZUNVMISRJBNJ-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.62
Rot. Bonds10

About benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate

benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate (PubChem CID 70094571) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate.

Molecular Properties

Compound Namebenzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate
PubChem CID70094571
Molecular FormulaC23H30N2O6S
Molecular Weight462.57 g/mol
Exact Mass462.18
IUPAC Namebenzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate
SMILESCOc1ccc(S(=O)(=O)NC(C(=O)OCc2ccccc2)(C(C)C)C(C)(C)C(N)=O)cc1
InChIInChI=1S/C23H30N2O6S/c1-16(2)23(22(3,4)20(24)26,21(27)31-15-17-9-7-6-8-10-17)25-32(28,29)19-13-11-18(30-5)12-14-19/h6-14,16,25H,15H2,1-5H3,(H2,24,26)
InChIKeyNYZUNVMISRJBNJ-UHFFFAOYSA-N
XLogP2.62
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-(dimethylamino)-2-[(4-methoxyphenyl)sulfonylamino]-4-oxo-2-propan-2-ylbutanoate
CID 70094582
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
benzyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]acetate
CID 24643715
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 156698270
N-(1-amino-2,4-dimethylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 115309909
tert-butyl N-[4-cyclopentyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 22997210
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862
benzyl 4-[[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoate
CID 22889432
3-amino-3-hydroxy-2-(4-methoxyphenyl)sulfonyl-4-phenylbutanamide
CID 67707570

Frequently Asked Questions

What is the IUPAC name of benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate?
The IUPAC name of benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate (CID 70094571) is benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate.
What is the SMILES notation for benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate?
The canonical SMILES for benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate is COc1ccc(S(=O)(=O)NC(C(=O)OCc2ccccc2)(C(C)C)C(C)(C)C(N)=O)cc1.
What is the InChIKey of benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate?
The InChIKey is NYZUNVMISRJBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c1-16(2)23(22(3,4)20(24)26,21(27)31-15-17-9-7-6-8-10-17)25-32(28,29)19-13-11-18(30-5)12-14-19/h6-14,16,25H,15H2,1-5H3,(H2,24,26).
What are the key properties of benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate?
benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate has a molecular weight of 462.57 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-amino-2-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-4-oxo-2-propan-2-ylbutanoate is sourced from PubChem (CID 70094571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).