methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate

C23H32N2O9S — CID 101071338

IUPACmethyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(C(=O)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O9S/c1-15-10-12-17(13-11-15)35(30,31)24(20(28)33-22(3,4)5)14-18(26)25(16(2)19(27)32-9)21(29)34-23(6,7)8/h10-13H,2,14H2,1,3-9H3
InChIKeyFNZZCHXLFWYXLV-UHFFFAOYSA-N
MW512.58 g/mol
LogP3.37
Rot. Bonds6

About methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate

methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate (PubChem CID 101071338) has the molecular formula C23H32N2O9S and a molecular weight of 512.58 g/mol. Its IUPAC name is methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
PubChem CID101071338
Molecular FormulaC23H32N2O9S
Molecular Weight512.58 g/mol
Exact Mass512.18
IUPAC Namemethyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate
SMILESC=C(C(=O)OC)N(C(=O)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O9S/c1-15-10-12-17(13-11-15)35(30,31)24(20(28)33-22(3,4)5)14-18(26)25(16(2)19(27)32-9)21(29)34-23(6,7)8/h10-13H,2,14H2,1,3-9H3
InChIKeyFNZZCHXLFWYXLV-UHFFFAOYSA-N
XLogP3.37
TPSA136.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.58
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(3-methylbut-3-enyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 15548420
tert-butyl N-(3,3-dimethylbutyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 177466380
methyl (Z)-5-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 10596129
tert-butyl N-[4-(hydroxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10714880
tert-butyl N-[methyl-(4-methylphenyl)sulfonylamino]-N-(4-methylphenyl)sulfonylcarbamate
CID 160689143
tert-butyl N-(4-methylphenyl)sulfonyl-N-(propan-2-ylamino)carbamate
CID 15455853
tert-butyl N-[4-(diethoxymethyl)hex-5-ynyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 10551649
methyl 2-[(4-methylphenyl)sulfonyl-[[3-[(4-methylphenyl)sulfonylmethyl]naphthalen-2-yl]methyl]amino]prop-2-enoate
CID 76516738
tert-butyl N-(4-methylphenyl)sulfonyl-N-[(E,3E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trimethylsilylmethylidene)hex-5-enyl]carbamate
CID 101106526
tert-butyl N-(4-chlorophenyl)sulfonyl-N-ethylcarbamate
CID 10358605
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550
tert-butyl N-[(E,3Z)-6-[tert-butyl(dimethyl)silyl]oxy-3-(trimethylsilylmethylidene)hex-5-enyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 11330537

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The IUPAC name of methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate (CID 101071338) is methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate.
What is the SMILES notation for methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The canonical SMILES for methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate is C=C(C(=O)OC)N(C(=O)CN(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
The InChIKey is FNZZCHXLFWYXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O9S/c1-15-10-12-17(13-11-15)35(30,31)24(20(28)33-22(3,4)5)14-18(26)25(16(2)19(27)32-9)21(29)34-23(6,7)8/h10-13H,2,14H2,1,3-9H3.
What are the key properties of methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate?
methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate has a molecular weight of 512.58 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-methylphenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-2-enoate is sourced from PubChem (CID 101071338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).