4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid

C19H29NO6S — CID 70340721

IUPAC4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid
SMILESCCCCCS(=O)(=O)N(C(=O)CCc1ccccc1)C(C)(CCO)C(=O)O
InChIInChI=1S/C19H29NO6S/c1-3-4-8-15-27(25,26)20(19(2,13-14-21)18(23)24)17(22)12-11-16-9-6-5-7-10-16/h5-7,9-10,21H,3-4,8,11-15H2,1-2H3,(H,23,24)
InChIKeyYCULTFWTGUEZBH-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.19
Rot. Bonds12

About 4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid

4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid (PubChem CID 70340721) has the molecular formula C19H29NO6S and a molecular weight of 399.51 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid
PubChem CID70340721
Molecular FormulaC19H29NO6S
Molecular Weight399.51 g/mol
Exact Mass399.17
IUPAC Name4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid
SMILESCCCCCS(=O)(=O)N(C(=O)CCc1ccccc1)C(C)(CCO)C(=O)O
InChIInChI=1S/C19H29NO6S/c1-3-4-8-15-27(25,26)20(19(2,13-14-21)18(23)24)17(22)12-11-16-9-6-5-7-10-16/h5-7,9-10,21H,3-4,8,11-15H2,1-2H3,(H,23,24)
InChIKeyYCULTFWTGUEZBH-UHFFFAOYSA-N
XLogP2.19
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methyl-2-[methyl(3-phenylpropanoyl)amino]butanoic acid
CID 18392513
N-dodecyl-N-ethyl-3-phenylpropanamide
CID 91693976
N,N-dihexyl-3-phenylpropanamide
CID 532921
2,2-bis(3-phenylpropanoyl)hexanoic acid
CID 67277107
azane;2,2-bis(3-phenylpropanoyl)hexanoic acid
CID 67277106
carbonic acid;pentylbenzene
CID 157127683
2-[hexadecylsulfonyl(2-phenylethyl)amino]-N-hydroxyacetamide
CID 54222909
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
N-(4-hydroxy-2-methylbutan-2-yl)-3-phenylpropanamide
CID 115870187
3-phenylpropanoate;tetrabutylazanium
CID 164672874
(2S)-2-methyl-2-[methyl(pentylsulfonyl)amino]butanedioic acid
CID 87611333
4-methoxy-4-methyl-1-phenyldecane-3,5-dione
CID 86033268

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid?
The IUPAC name of 4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid (CID 70340721) is 4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid?
The canonical SMILES for 4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid is CCCCCS(=O)(=O)N(C(=O)CCc1ccccc1)C(C)(CCO)C(=O)O.
What is the InChIKey of 4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid?
The InChIKey is YCULTFWTGUEZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S/c1-3-4-8-15-27(25,26)20(19(2,13-14-21)18(23)24)17(22)12-11-16-9-6-5-7-10-16/h5-7,9-10,21H,3-4,8,11-15H2,1-2H3,(H,23,24).
What are the key properties of 4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid?
4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid has a molecular weight of 399.51 g/mol, XLogP of 2.19, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-2-[pentylsulfonyl(3-phenylpropanoyl)amino]butanoic acid is sourced from PubChem (CID 70340721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).