methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C24H27N3O8S — CID 90443814

IUPACmethyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c12)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H27N3O8S/c1-15-9-11-17(12-10-15)36(32,33)26-14-16(21-19(26)7-6-8-20(21)27(30)31)13-18(22(28)34-5)25-23(29)35-24(2,3)4/h6-12,14,18H,13H2,1-5H3,(H,25,29)/t18-/m1/s1
InChIKeySDDSSWWRCKJFKC-GOSISDBHSA-N
MW517.56 g/mol
LogP3.70
Rot. Bonds7

About methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 90443814) has the molecular formula C24H27N3O8S and a molecular weight of 517.56 g/mol. Its IUPAC name is methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID90443814
Molecular FormulaC24H27N3O8S
Molecular Weight517.56 g/mol
Exact Mass517.15
IUPAC Namemethyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c12)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H27N3O8S/c1-15-9-11-17(12-10-15)36(32,33)26-14-16(21-19(26)7-6-8-20(21)27(30)31)13-18(22(28)34-5)25-23(29)35-24(2,3)4/h6-12,14,18H,13H2,1-5H3,(H,25,29)/t18-/m1/s1
InChIKeySDDSSWWRCKJFKC-GOSISDBHSA-N
XLogP3.70
TPSA146.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
CID 90443816
(2R)-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 131717762
methyl (2S)-3-[4-methyl-1-(4-methylphenyl)sulfonylindazol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 166025302
methyl (2S)-2-(methoxycarbonylamino)-3-[1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoate
CID 11797628
methyl (2S)-3-[6-(2-chloroacetyl)-1-(4-methylphenyl)sulfonylindol-3-yl]-2-(methoxycarbonylamino)propanoate
CID 101193921
methyl (2R)-2-acetamido-3-[5-[2-methoxy-5-[(1R)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]phenyl]-1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 44557826
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(4-methylphenyl)sulfonylpyrrolo[3,2-b]pyridin-3-yl]propanoate
CID 155929265
tert-butyl N-[(1R)-2-hydroxy-1-[1-(4-methylphenyl)sulfonylindol-3-yl]ethyl]carbamate
CID 71490277
methyl 3-(4-cyano-2-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77352925
methyl (2R)-3-[4-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135055605
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-nitro-4-(trifluoromethylsulfonyl)phenyl]propanoate
CID 67807639
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 90443814) is methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c12)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SDDSSWWRCKJFKC-GOSISDBHSA-N. The full InChI is InChI=1S/C24H27N3O8S/c1-15-9-11-17(12-10-15)36(32,33)26-14-16(21-19(26)7-6-8-20(21)27(30)31)13-18(22(28)34-5)25-23(29)35-24(2,3)4/h6-12,14,18H,13H2,1-5H3,(H,25,29)/t18-/m1/s1.
What are the key properties of methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 517.56 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 90443814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).