7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid

C25H30N2O6S — CID 159422757

IUPAC7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
SMILES[C-]#[N+]c1ccc(NC(=O)[C@](C)(O)CS(=O)(=O)c2ccc(CCCCCCC(=O)O)cc2)cc1C
InChIInChI=1S/C25H30N2O6S/c1-18-16-20(12-15-22(18)26-3)27-24(30)25(2,31)17-34(32,33)21-13-10-19(11-14-21)8-6-4-5-7-9-23(28)29/h10-16,31H,4-9,17H2,1-2H3,(H,27,30)(H,28,29)/t25-/m1/s1
InChIKeyRQLNVJBFGKATMH-RUZDIDTESA-N
MW486.59 g/mol
LogP4.29
Rot. Bonds12

About 7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid

7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid (PubChem CID 159422757) has the molecular formula C25H30N2O6S and a molecular weight of 486.59 g/mol. Its IUPAC name is 7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
PubChem CID159422757
Molecular FormulaC25H30N2O6S
Molecular Weight486.59 g/mol
Exact Mass486.18
IUPAC Name7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid
SMILES[C-]#[N+]c1ccc(NC(=O)[C@](C)(O)CS(=O)(=O)c2ccc(CCCCCCC(=O)O)cc2)cc1C
InChIInChI=1S/C25H30N2O6S/c1-18-16-20(12-15-22(18)26-3)27-24(30)25(2,31)17-34(32,33)21-13-10-19(11-14-21)8-6-4-5-7-9-23(28)29/h10-16,31H,4-9,17H2,1-2H3,(H,27,30)(H,28,29)/t25-/m1/s1
InChIKeyRQLNVJBFGKATMH-RUZDIDTESA-N
XLogP4.29
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 161146950
(2R)-2-[(3,5-difluorophenyl)methyl]-3-(4-fluorophenyl)sulfonyl-2-hydroxy-N-(4-isocyano-3-methylphenyl)propanamide
CID 88553855
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
[4-[(2R)-2-hydroxy-3-[4-isocyano-3-(trifluoromethyl)anilino]-2-methyl-3-oxopropyl]sulfonylphenyl]-propyltin
CID 59903816
5-[4-(2,2-dimethylpropanoylamino)phenyl]pentanoic acid
CID 82260196
3-(benzenesulfinyl)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide
CID 163515768
(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 58601425
(2R)-4-(4-fluorophenyl)-N-(4-isocyano-3-methylphenyl)-2-methyl-2-(methylamino)butanamide
CID 58510271
chloromethane;(2S)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenyl)sulfonyl-2-methylpropanamide
CID 157445170
(2R)-3-bromo-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methylpropanamide;(2R)-3-bromo-2-hydroxy-2-methylpropanoic acid;bis((2R)-3-bromo-2-hydroxy-2-methylpropanoyl chloride);4-isocyano-3-methylaniline
CID 162172591
5-(4-acetamidophenyl)pentanoic acid
CID 82255364
14-(4-sulfophenyl)tetradecanoic acid
CID 90747531

Frequently Asked Questions

What is the IUPAC name of 7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid?
The IUPAC name of 7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid (CID 159422757) is 7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid?
The canonical SMILES for 7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid is [C-]#[N+]c1ccc(NC(=O)[C@](C)(O)CS(=O)(=O)c2ccc(CCCCCCC(=O)O)cc2)cc1C.
What is the InChIKey of 7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid?
The InChIKey is RQLNVJBFGKATMH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H30N2O6S/c1-18-16-20(12-15-22(18)26-3)27-24(30)25(2,31)17-34(32,33)21-13-10-19(11-14-21)8-6-4-5-7-9-23(28)29/h10-16,31H,4-9,17H2,1-2H3,(H,27,30)(H,28,29)/t25-/m1/s1.
What are the key properties of 7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid?
7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid has a molecular weight of 486.59 g/mol, XLogP of 4.29, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[(2S)-2-hydroxy-3-(4-isocyano-3-methylanilino)-2-methyl-3-oxopropyl]sulfonylphenyl]heptanoic acid is sourced from PubChem (CID 159422757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).