4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid

C9H16N2O5S — CID 66002550

IUPAC4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCCC(C#N)S(=O)(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C9H16N2O5S/c1-3-7(5-10)17(15,16)11-6-9(2,14)4-8(12)13/h7,11,14H,3-4,6H2,1-2H3,(H,12,13)
InChIKeySVQBJSLNGUAEAZ-UHFFFAOYSA-N
MW264.30 g/mol
LogP-0.57
Rot. Bonds7

About 4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid

4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid (PubChem CID 66002550) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
PubChem CID66002550
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
SMILESCCC(C#N)S(=O)(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C9H16N2O5S/c1-3-7(5-10)17(15,16)11-6-9(2,14)4-8(12)13/h7,11,14H,3-4,6H2,1-2H3,(H,12,13)
InChIKeySVQBJSLNGUAEAZ-UHFFFAOYSA-N
XLogP-0.57
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-(methanesulfonamido)-3-methylbutanoic acid
CID 66003148
4-[(2-cyanophenyl)methylsulfonylamino]-3-hydroxy-3-methylbutanoic acid
CID 66000966
2-[2-(1-cyanopropylsulfonylamino)ethoxy]acetic acid
CID 79457178
N-tert-butyl-3-(1-cyanopropylsulfonylamino)propanamide
CID 112705179
methyl 3-(1-cyanopropylsulfonylamino)-2-hydroxypropanoate
CID 103946969
5-(1-cyanopropylsulfonylamino)-2-methylpentanoic acid
CID 104682866
1-cyano-N-[2-methyl-3-(methylamino)propyl]propane-1-sulfonamide
CID 115302855
4-(benzylsulfonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66001767
1-cyano-N-[(2-hydroxyphenyl)methyl]propane-1-sulfonamide
CID 113338253
1-cyano-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propane-1-sulfonamide
CID 112705161
1-cyano-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propane-1-sulfonamide
CID 115360444
2-[1-(1-cyanopropylsulfonylamino)cyclobutyl]acetic acid
CID 79846760

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid (CID 66002550) is 4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid is CCC(C#N)S(=O)(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid?
The InChIKey is SVQBJSLNGUAEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-3-7(5-10)17(15,16)11-6-9(2,14)4-8(12)13/h7,11,14H,3-4,6H2,1-2H3,(H,12,13).
What are the key properties of 4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid?
4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid has a molecular weight of 264.30 g/mol, XLogP of -0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyanopropylsulfonylamino)-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66002550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).