3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid

C20H33NO4S — CID 25036140

IUPAC3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NC(C(=O)O)C(C)C)c(C(C)C)c1
InChIInChI=1S/C20H33NO4S/c1-11(2)15-9-16(12(3)4)19(17(10-15)13(5)6)26(24,25)21-18(14(7)8)20(22)23/h9-14,18,21H,1-8H3,(H,22,23)
InChIKeyCGGQNJYHSYVCKZ-UHFFFAOYSA-N
MW383.55 g/mol
LogP4.44
Rot. Bonds8

About 3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid

3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid (PubChem CID 25036140) has the molecular formula C20H33NO4S and a molecular weight of 383.55 g/mol. Its IUPAC name is 3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
PubChem CID25036140
Molecular FormulaC20H33NO4S
Molecular Weight383.55 g/mol
Exact Mass383.21
IUPAC Name3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
SMILESCC(C)c1cc(C(C)C)c(S(=O)(=O)NC(C(=O)O)C(C)C)c(C(C)C)c1
InChIInChI=1S/C20H33NO4S/c1-11(2)15-9-16(12(3)4)19(17(10-15)13(5)6)26(24,25)21-18(14(7)8)20(22)23/h9-14,18,21H,1-8H3,(H,22,23)
InChIKeyCGGQNJYHSYVCKZ-UHFFFAOYSA-N
XLogP4.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S,3R)-3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]pentanoate
CID 1381360
2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067838
(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
CID 132776903
(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
N-[(1S)-2-amino-1,2-diphenylethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 90254730
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
N-methylmethanesulfonamide;N-methyl-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 123143002
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 43237791
N-[(4-fluorophenyl)-phenylmethyl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 134927249
(2R)-3-methyl-2-[(2-methyl-1,3-dioxoisoindol-5-yl)sulfonylamino]butanoic acid
CID 51702634
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
(2S)-3-(3-cyanophenyl)-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoic acid
CID 11510839

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid (CID 25036140) is 3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid is CC(C)c1cc(C(C)C)c(S(=O)(=O)NC(C(=O)O)C(C)C)c(C(C)C)c1.
What is the InChIKey of 3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid?
The InChIKey is CGGQNJYHSYVCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4S/c1-11(2)15-9-16(12(3)4)19(17(10-15)13(5)6)26(24,25)21-18(14(7)8)20(22)23/h9-14,18,21H,1-8H3,(H,22,23).
What are the key properties of 3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid?
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid has a molecular weight of 383.55 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 25036140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).