methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate

C22H27N3O8S — CID 11145446

IUPACmethyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate
SMILESCOC(=O)C(COS(=O)c1ccc([N+](=O)[O-])cc1)(NCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27N3O8S/c1-21(2,3)33-20(27)24-22(19(26)31-4,23-14-16-8-6-5-7-9-16)15-32-34(30)18-12-10-17(11-13-18)25(28)29/h5-13,23H,14-15H2,1-4H3,(H,24,27)
InChIKeyCTOITPVKQJZJFN-UHFFFAOYSA-N
MW493.54 g/mol
LogP2.82
Rot. Bonds10

About methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate

methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate (PubChem CID 11145446) has the molecular formula C22H27N3O8S and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate.

Molecular Properties

Compound Namemethyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate
PubChem CID11145446
Molecular FormulaC22H27N3O8S
Molecular Weight493.54 g/mol
Exact Mass493.15
IUPAC Namemethyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate
SMILESCOC(=O)C(COS(=O)c1ccc([N+](=O)[O-])cc1)(NCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27N3O8S/c1-21(2,3)33-20(27)24-22(19(26)31-4,23-14-16-8-6-5-7-9-16)15-32-34(30)18-12-10-17(11-13-18)25(28)29/h5-13,23H,14-15H2,1-4H3,(H,24,27)
InChIKeyCTOITPVKQJZJFN-UHFFFAOYSA-N
XLogP2.82
TPSA146.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methoxy-3-(4-methylphenyl)sulfinyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101182601
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
methyl (E)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxyprop-2-enoate
CID 11058134
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-nitrophenyl)methylamino]-1-phenylbutan-2-yl]carbamate
CID 91581123
methyl 2-(benzylamino)-2-methylpropanoate
CID 12707382
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
tert-butyl N-benzyl-N-(4-nitrobenzoyl)carbamate
CID 10450911
3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid
CID 126494649
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
tert-butyl N-(N-(2-methylphenyl)-4-nitroanilino)carbamate
CID 45158452

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate?
The IUPAC name of methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate (CID 11145446) is methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate.
What is the SMILES notation for methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate?
The canonical SMILES for methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate is COC(=O)C(COS(=O)c1ccc([N+](=O)[O-])cc1)(NCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate?
The InChIKey is CTOITPVKQJZJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O8S/c1-21(2,3)33-20(27)24-22(19(26)31-4,23-14-16-8-6-5-7-9-16)15-32-34(30)18-12-10-17(11-13-18)25(28)29/h5-13,23H,14-15H2,1-4H3,(H,24,27).
What are the key properties of methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate?
methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate has a molecular weight of 493.54 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)sulfinyloxypropanoate is sourced from PubChem (CID 11145446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).