benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate

C26H27N3O7S — CID 142058242

IUPACbenzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)C(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H27N3O7S/c1-28(17-25(30)36-18-21-8-4-2-5-9-21)26(31)24(16-20-12-14-23(15-13-20)29(32)33)27-37(34,35)19-22-10-6-3-7-11-22/h2-15,24,27H,16-19H2,1H3/t24-/m1/s1
InChIKeyNCZHWNMYAWAULA-XMMPIXPASA-N
MW525.58 g/mol
LogP2.83
Rot. Bonds12

About benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate

benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate (PubChem CID 142058242) has the molecular formula C26H27N3O7S and a molecular weight of 525.58 g/mol. Its IUPAC name is benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate.

Molecular Properties

Compound Namebenzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
PubChem CID142058242
Molecular FormulaC26H27N3O7S
Molecular Weight525.58 g/mol
Exact Mass525.16
IUPAC Namebenzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
SMILESCN(CC(=O)OCc1ccccc1)C(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C26H27N3O7S/c1-28(17-25(30)36-18-21-8-4-2-5-9-21)26(31)24(16-20-12-14-23(15-13-20)29(32)33)27-37(34,35)19-22-10-6-3-7-11-22/h2-15,24,27H,16-19H2,1H3/t24-/m1/s1
InChIKeyNCZHWNMYAWAULA-XMMPIXPASA-N
XLogP2.83
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.58
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

benzyl 2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]-methylamino]acetate
CID 142058223
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
N-(1,2-diphenylethyl)-1-(4-nitrophenyl)methanesulfonamide
CID 55598670
2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 43631147
(2S)-2-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 28523651
(4-nitrophenyl)methyl 4-methyl-3-oxo-5-phenylmethoxypentanoate
CID 14348493
methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 147483969
benzyl (2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoate
CID 54561590
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate?
The IUPAC name of benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate (CID 142058242) is benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate.
What is the SMILES notation for benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate?
The canonical SMILES for benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate is CN(CC(=O)OCc1ccccc1)C(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)NS(=O)(=O)Cc1ccccc1.
What is the InChIKey of benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate?
The InChIKey is NCZHWNMYAWAULA-XMMPIXPASA-N. The full InChI is InChI=1S/C26H27N3O7S/c1-28(17-25(30)36-18-21-8-4-2-5-9-21)26(31)24(16-20-12-14-23(15-13-20)29(32)33)27-37(34,35)19-22-10-6-3-7-11-22/h2-15,24,27H,16-19H2,1H3/t24-/m1/s1.
What are the key properties of benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate?
benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate has a molecular weight of 525.58 g/mol, XLogP of 2.83, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[(2R)-2-(benzylsulfonylamino)-3-(4-nitrophenyl)propanoyl]-methylamino]acetate is sourced from PubChem (CID 142058242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).