methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate

C27H27N3O9S — CID 147483969

IUPACmethyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H27N3O9S/c1-39-27(32)25(16-20-9-13-24(14-10-20)30(35)36)28-26(31)22(15-19-7-11-23(12-8-19)29(33)34)18-40(37,38)17-21-5-3-2-4-6-21/h2-14,22,25H,15-18H2,1H3,(H,28,31)/t22-,25-/m0/s1
InChIKeyFEFBQBBQZGWVLF-DHLKQENFSA-N
MW569.59 g/mol
LogP3.18
Rot. Bonds13

About methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate

methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate (PubChem CID 147483969) has the molecular formula C27H27N3O9S and a molecular weight of 569.59 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
PubChem CID147483969
Molecular FormulaC27H27N3O9S
Molecular Weight569.59 g/mol
Exact Mass569.15
IUPAC Namemethyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C27H27N3O9S/c1-39-27(32)25(16-20-9-13-24(14-10-20)30(35)36)28-26(31)22(15-19-7-11-23(12-8-19)29(33)34)18-40(37,38)17-21-5-3-2-4-6-21/h2-14,22,25H,15-18H2,1H3,(H,28,31)/t22-,25-/m0/s1
InChIKeyFEFBQBBQZGWVLF-DHLKQENFSA-N
XLogP3.18
TPSA175.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.59
LogP ≤ 53.18
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-[[(2R)-2-benzyl-3-nitropropanoyl]amino]-3-phenylpropanoate
CID 90665321
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl (2S)-2-[[2-(benzenesulfonyl)phenyl]carbamoylamino]-3-(4-nitrophenyl)propanoate
CID 69377021
methyl (2S)-2-[[(2S)-3-benzylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 10625331
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
methyl (2S)-2-[[(2S)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoate
CID 14122702
methyl (2R)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 140538332
methyl (2S)-3-(4-nitrophenyl)-2-[(4-nitrophenyl)sulfonylamino]propanoate
CID 86631884
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
methyl 2-[[2-(2,4-dinitroanilino)-3-hydroxypropanoyl]amino]-3-phenylpropanoate
CID 3697302

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate (CID 147483969) is methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate is COC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)[C@@H](Cc1ccc([N+](=O)[O-])cc1)CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate?
The InChIKey is FEFBQBBQZGWVLF-DHLKQENFSA-N. The full InChI is InChI=1S/C27H27N3O9S/c1-39-27(32)25(16-20-9-13-24(14-10-20)30(35)36)28-26(31)22(15-19-7-11-23(12-8-19)29(33)34)18-40(37,38)17-21-5-3-2-4-6-21/h2-14,22,25H,15-18H2,1H3,(H,28,31)/t22-,25-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate?
methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate has a molecular weight of 569.59 g/mol, XLogP of 3.18, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R)-2-(benzylsulfonylmethyl)-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate is sourced from PubChem (CID 147483969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).