methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate

C19H19N3O6S — CID 90443816

IUPACmethyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c12
InChIInChI=1S/C19H19N3O6S/c1-12-6-8-14(9-7-12)29(26,27)21-11-13(10-15(20)19(23)28-2)18-16(21)4-3-5-17(18)22(24)25/h3-9,11,15H,10,20H2,1-2H3/t15-/m0/s1
InChIKeyFXHNXMNAWOJCDV-HNNXBMFYSA-N
MW417.44 g/mol
LogP2.14
Rot. Bonds6

About methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate

methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate (PubChem CID 90443816) has the molecular formula C19H19N3O6S and a molecular weight of 417.44 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
PubChem CID90443816
Molecular FormulaC19H19N3O6S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Namemethyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c12
InChIInChI=1S/C19H19N3O6S/c1-12-6-8-14(9-7-12)29(26,27)21-11-13(10-15(20)19(23)28-2)18-16(21)4-3-5-17(18)22(24)25/h3-9,11,15H,10,20H2,1-2H3/t15-/m0/s1
InChIKeyFXHNXMNAWOJCDV-HNNXBMFYSA-N
XLogP2.14
TPSA134.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 52.14
H-Bond Donors ≤ 51
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

methyl (2R)-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90443814
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
N,N-dimethyl-N'-[(E)-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]methylideneamino]methanimidamide
CID 118727445
methyl 2-amino-2-[1-(4-methylphenyl)sulfonylindol-3-yl]acetate
CID 134818170
methyl (2S)-2-amino-3-[3-(4-methylphenyl)sulfonylimidazol-4-yl]propanoate
CID 57362515
N-[(1R)-1-[3-bromo-1-(4-methylphenyl)sulfonylindol-4-yl]-3-hydroxy-3-methylbutyl]-2-nitrobenzenesulfonamide
CID 25111393
methyl (2R)-2-amino-3-[2-nitro-5-(trifluoromethyl)phenyl]propanoate
CID 171238261
methyl (2R,3S)-2,3-dihydroxy-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 11153480
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669
methyl (2R)-2-amino-3-(3-amino-2-nitrophenyl)propanoate
CID 171238134
methyl 2-amino-3-(2,4-dinitrophenyl)propanoate
CID 66222638
methyl (2S)-2-[acetyl-[(1R)-1-phenylethyl]amino]-3-[1-(4-methylphenyl)sulfonylindol-3-yl]propanoate
CID 101097724

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate (CID 90443816) is methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate is COC(=O)[C@@H](N)Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc([N+](=O)[O-])c12.
What is the InChIKey of methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate?
The InChIKey is FXHNXMNAWOJCDV-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N3O6S/c1-12-6-8-14(9-7-12)29(26,27)21-11-13(10-15(20)19(23)28-2)18-16(21)4-3-5-17(18)22(24)25/h3-9,11,15H,10,20H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate?
methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate has a molecular weight of 417.44 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[1-(4-methylphenyl)sulfonyl-4-nitroindol-3-yl]propanoate is sourced from PubChem (CID 90443816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).