(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate

C15H25NO5S — CID 132776903

IUPAC(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N[C@H](C(=O)O)C(C)C)c1C.O
InChIInChI=1S/C15H23NO4S.H2O/c1-8(2)13(15(17)18)16-21(19,20)14-11(5)9(3)7-10(4)12(14)6;/h7-8,13,16H,1-6H3,(H,17,18);1H2/t13-;/m0./s1
InChIKeyYHBKGZYNPGILOD-ZOWNYOTGSA-N
MW331.43 g/mol
LogP1.48
Rot. Bonds5

About (2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate

(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate (PubChem CID 132776903) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is (2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
PubChem CID132776903
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Name(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate
SMILESCc1cc(C)c(C)c(S(=O)(=O)N[C@H](C(=O)O)C(C)C)c1C.O
InChIInChI=1S/C15H23NO4S.H2O/c1-8(2)13(15(17)18)16-21(19,20)14-11(5)9(3)7-10(4)12(14)6;/h7-8,13,16H,1-6H3,(H,17,18);1H2/t13-;/m0./s1
InChIKeyYHBKGZYNPGILOD-ZOWNYOTGSA-N
XLogP1.48
TPSA114.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 107326444
3-hydroxy-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoic acid
CID 43238329
2,3,5,6-tetramethyl-N-propan-2-ylbenzenesulfonamide
CID 6463266
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 7127688
3-methyl-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]butanoic acid
CID 25036140
(2R)-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]pentanoic acid
CID 104935403
2-[(4,5-dimethylthiophen-2-yl)sulfonylamino]-3-methylbutanoic acid
CID 122067984
2-[(2,6-dichloro-4-fluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 122067838
(2R)-2-[(5-fluoro-2-methylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79010727
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122
2,3,5,6-tetramethyl-N-(1-phenylethyl)benzenesulfonamide
CID 19680818
2-[(2-bromo-4,6-difluorophenyl)sulfonylamino]-3-methylbutanoic acid
CID 43237791

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate?
The IUPAC name of (2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate (CID 132776903) is (2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate.
What is the SMILES notation for (2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate?
The canonical SMILES for (2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate is Cc1cc(C)c(C)c(S(=O)(=O)N[C@H](C(=O)O)C(C)C)c1C.O.
What is the InChIKey of (2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate?
The InChIKey is YHBKGZYNPGILOD-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H23NO4S.H2O/c1-8(2)13(15(17)18)16-21(19,20)14-11(5)9(3)7-10(4)12(14)6;/h7-8,13,16H,1-6H3,(H,17,18);1H2/t13-;/m0./s1.
What are the key properties of (2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate?
(2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate has a molecular weight of 331.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]butanoic acid;hydrate is sourced from PubChem (CID 132776903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).