(2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid

C25H26N2O6S — CID 70086738

IUPAC(2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@H](C/C(=N/Cc2ccccc2)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H26N2O6S/c1-32-21-12-14-22(15-13-21)34(30,31)27-23(25(28)29)16-24(26-17-19-8-4-2-5-9-19)33-18-20-10-6-3-7-11-20/h2-15,23,27H,16-18H2,1H3,(H,28,29)/b26-24-/t23-/m1/s1
InChIKeyCGYJFTHDAWLWOU-XGSHPVFQSA-N
MW482.56 g/mol
LogP3.63
Rot. Bonds11

About (2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid

(2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid (PubChem CID 70086738) has the molecular formula C25H26N2O6S and a molecular weight of 482.56 g/mol. Its IUPAC name is (2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name(2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid
PubChem CID70086738
Molecular FormulaC25H26N2O6S
Molecular Weight482.56 g/mol
Exact Mass482.15
IUPAC Name(2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid
SMILESCOc1ccc(S(=O)(=O)N[C@H](C/C(=N/Cc2ccccc2)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H26N2O6S/c1-32-21-12-14-22(15-13-21)34(30,31)27-23(25(28)29)16-24(26-17-19-8-4-2-5-9-19)33-18-20-10-6-3-7-11-20/h2-15,23,27H,16-18H2,1H3,(H,28,29)/b26-24-/t23-/m1/s1
InChIKeyCGYJFTHDAWLWOU-XGSHPVFQSA-N
XLogP3.63
TPSA114.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 2496939
(2R)-4-fluoro-2-[(4-methoxyphenyl)sulfonylamino]pent-4-enoic acid
CID 89120204
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
benzyl N-(4-methoxyphenyl)sulfonylcarbamate
CID 122231425
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
methyl 3-amino-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 57153558
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43890705
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
benzyl 2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]amino]acetate
CID 24643715
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
(3R)-3-[(4-methoxyphenyl)sulfonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 142645675

Frequently Asked Questions

What is the IUPAC name of (2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid?
The IUPAC name of (2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid (CID 70086738) is (2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid.
What is the SMILES notation for (2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid?
The canonical SMILES for (2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid is COc1ccc(S(=O)(=O)N[C@H](C/C(=N/Cc2ccccc2)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid?
The InChIKey is CGYJFTHDAWLWOU-XGSHPVFQSA-N. The full InChI is InChI=1S/C25H26N2O6S/c1-32-21-12-14-22(15-13-21)34(30,31)27-23(25(28)29)16-24(26-17-19-8-4-2-5-9-19)33-18-20-10-6-3-7-11-20/h2-15,23,27H,16-18H2,1H3,(H,28,29)/b26-24-/t23-/m1/s1.
What are the key properties of (2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid?
(2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid has a molecular weight of 482.56 g/mol, XLogP of 3.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-benzylimino-2-[(4-methoxyphenyl)sulfonylamino]-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 70086738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).