2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid

C20H28ClN3O5S — CID 54133704

IUPAC2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C20H28ClN3O5S/c1-5-6-7-17-22-18(21)16(13-25)24(17)12-14-8-10-15(11-9-14)30(28,29)23(4)20(2,3)19(26)27/h8-11,25H,5-7,12-13H2,1-4H3,(H,26,27)
InChIKeyNWDUGDZTMFFWHJ-UHFFFAOYSA-N
MW457.98 g/mol
LogP2.90
Rot. Bonds10

About 2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid

2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid (PubChem CID 54133704) has the molecular formula C20H28ClN3O5S and a molecular weight of 457.98 g/mol. Its IUPAC name is 2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
PubChem CID54133704
Molecular FormulaC20H28ClN3O5S
Molecular Weight457.98 g/mol
Exact Mass457.14
IUPAC Name2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid
SMILESCCCCc1nc(Cl)c(CO)n1Cc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)O)cc1
InChIInChI=1S/C20H28ClN3O5S/c1-5-6-7-17-22-18(21)16(13-25)24(17)12-14-8-10-15(11-9-14)30(28,29)23(4)20(2,3)19(26)27/h8-11,25H,5-7,12-13H2,1-4H3,(H,26,27)
InChIKeyNWDUGDZTMFFWHJ-UHFFFAOYSA-N
XLogP2.90
TPSA112.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[tert-butyl-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-N-(2H-tetrazol-5-yl)acetamide
CID 54029523
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
CID 10046848
5-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1-benzothiophene-2-carboxylic acid
CID 15675420
N-[2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-2-oxoethyl]-3-phenyl-2-sulfanylpropanamide
CID 87246387
(2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-phenyl-N-(2H-tetrazol-5-yl)propanamide
CID 54426384
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
methyl (2S)-2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonylamino]-3-[deuterio(phenyl)methoxy]propanoate
CID 54410468
2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide
CID 66562993
methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 54543532
1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole
CID 54248895
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 14989466

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid (CID 54133704) is 2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid is CCCCc1nc(Cl)c(CO)n1Cc1ccc(S(=O)(=O)N(C)C(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid?
The InChIKey is NWDUGDZTMFFWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3O5S/c1-5-6-7-17-22-18(21)16(13-25)24(17)12-14-8-10-15(11-9-14)30(28,29)23(4)20(2,3)19(26)27/h8-11,25H,5-7,12-13H2,1-4H3,(H,26,27).
What are the key properties of 2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid?
2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid has a molecular weight of 457.98 g/mol, XLogP of 2.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]sulfonyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 54133704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).