3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid

C14H21NO5S — CID 79027133

IUPAC3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC(O)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-9-5-6-10(14(2,3)4)7-12(9)21(19,20)15-8-11(16)13(17)18/h5-7,11,15-16H,8H2,1-4H3,(H,17,18)
InChIKeyMHFDJMMKCBSGPT-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.02
Rot. Bonds5

About 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid

3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid (PubChem CID 79027133) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
PubChem CID79027133
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
SMILESCc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC(O)C(=O)O
InChIInChI=1S/C14H21NO5S/c1-9-5-6-10(14(2,3)4)7-12(9)21(19,20)15-8-11(16)13(17)18/h5-7,11,15-16H,8H2,1-4H3,(H,17,18)
InChIKeyMHFDJMMKCBSGPT-UHFFFAOYSA-N
XLogP1.02
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-acetamido-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66165436
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
5-tert-butyl-N-(2-hydroxy-3-methoxypropyl)-2-methylbenzenesulfonamide
CID 78967386
(2R)-2-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoic acid
CID 78972782
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate
CID 78907308
3-[(2-fluoro-5-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66168147
methyl 3-[(5-chloro-2-methylphenyl)sulfonylamino]-2-hydroxypropanoate
CID 103878708
3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166900
5-tert-butyl-N-(2,2-difluoro-3-hydroxypropyl)-2-methylbenzenesulfonamide
CID 104858895
(2S)-3-[(4-chloro-2-methoxyphenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 104935815
5-chloro-N-(2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 43502330
5-tert-butyl-N-ethoxy-2-methylbenzenesulfonamide
CID 115279308

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid (CID 79027133) is 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid is Cc1ccc(C(C)(C)C)cc1S(=O)(=O)NCC(O)C(=O)O.
What is the InChIKey of 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid?
The InChIKey is MHFDJMMKCBSGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-9-5-6-10(14(2,3)4)7-12(9)21(19,20)15-8-11(16)13(17)18/h5-7,11,15-16H,8H2,1-4H3,(H,17,18).
What are the key properties of 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid?
3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 79027133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).