2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid

C14H21NO5S — CID 61244774

IUPAC2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCCC(C)c1ccc(S(=O)(=O)NC(CCO)C(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-3-10(2)11-4-6-12(7-5-11)21(19,20)15-13(8-9-16)14(17)18/h4-7,10,13,15-16H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyDOAWVYRNLMYENC-UHFFFAOYSA-N
MW315.39 g/mol
LogP1.31
Rot. Bonds8

About 2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid

2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid (PubChem CID 61244774) has the molecular formula C14H21NO5S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid
PubChem CID61244774
Molecular FormulaC14H21NO5S
Molecular Weight315.39 g/mol
Exact Mass315.11
IUPAC Name2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid
SMILESCCC(C)c1ccc(S(=O)(=O)NC(CCO)C(=O)O)cc1
InChIInChI=1S/C14H21NO5S/c1-3-10(2)11-4-6-12(7-5-11)21(19,20)15-13(8-9-16)14(17)18/h4-7,10,13,15-16H,3,8-9H2,1-2H3,(H,17,18)
InChIKeyDOAWVYRNLMYENC-UHFFFAOYSA-N
XLogP1.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-6-amino-2-[(4-butan-2-ylphenyl)sulfonylamino]hexanoic acid
CID 126806676
(2S)-4-hydroxy-2-[(4-methylsulfonylphenyl)sulfonylamino]butanoic acid
CID 104934935
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
(2R)-2-[(4-butan-2-ylphenyl)sulfonylamino]-3-methylbutanoic acid
CID 79009568
(2S)-4-hydroxy-2-(2-phenylpropylsulfonylamino)butanoic acid
CID 104935033
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
2-[(3,5-dimethylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244974
dimethyl (2S)-2-[[4-[(2S)-butan-2-yl]phenyl]sulfonylamino]butanedioate
CID 95155386
2-[(3,4-dimethoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244059
(2R)-2-[(3-fluoro-4-methylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933822
(3R)-3-[[4-[(2R)-butan-2-yl]phenyl]sulfonylamino]-3-phenylpropanoate
CID 6972924
2-[(4-fluorophenyl)sulfonylamino]pentanoic acid
CID 3745894

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid (CID 61244774) is 2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid is CCC(C)c1ccc(S(=O)(=O)NC(CCO)C(=O)O)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
The InChIKey is DOAWVYRNLMYENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5S/c1-3-10(2)11-4-6-12(7-5-11)21(19,20)15-13(8-9-16)14(17)18/h4-7,10,13,15-16H,3,8-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid?
2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid has a molecular weight of 315.39 g/mol, XLogP of 1.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)sulfonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61244774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).