3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid

C8H17NO5S — CID 82326353

IUPAC3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid
SMILESCCC(CO)N(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H17NO5S/c1-3-7(6-10)9(15(2,13)14)5-4-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyYTGBFUHYSIZSSN-UHFFFAOYSA-N
MW239.29 g/mol
LogP-0.51
Rot. Bonds7

About 3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid

3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid (PubChem CID 82326353) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid
PubChem CID82326353
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid
SMILESCCC(CO)N(CCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C8H17NO5S/c1-3-7(6-10)9(15(2,13)14)5-4-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12)
InChIKeyYTGBFUHYSIZSSN-UHFFFAOYSA-N
XLogP-0.51
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-hydroxybutan-2-yl(methyl)amino]propanoic acid
CID 82328726
3-[1-hydroxybutan-2-yl(propyl)amino]propanoic acid
CID 82328088
3-[1-hydroxybutan-2-yl(2-oxopropyl)amino]propanoic acid
CID 82329128
3-[methyl(pentan-3-yl)amino]propanoic acid
CID 43571317
N-[(2R)-1-hydroxybutan-2-yl]-N-methylmethanesulfonamide
CID 146435596
3-[bis(methylsulfonyl)amino]propanoic acid
CID 87416675
3-[ethyl(methylsulfonyl)amino]propanoic acid
CID 39239435
N-(2-bromoethyl)-N-pentan-3-ylmethanesulfonamide
CID 80674149
3-[butan-2-yl(methylsulfonyl)amino]-N-propan-2-ylpropanamide
CID 113137000
3-[benzyl(1-hydroxybutan-2-yl)amino]propanoic acid
CID 82327539
3-[butan-2-yl(methylsulfonyl)amino]-N-(2-methylpropyl)propanamide
CID 113137004
N-(2-methoxyethyl)-N-pentan-3-ylmethanesulfonamide
CID 60773925

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid (CID 82326353) is 3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid is CCC(CO)N(CCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid?
The InChIKey is YTGBFUHYSIZSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S/c1-3-7(6-10)9(15(2,13)14)5-4-8(11)12/h7,10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid?
3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid has a molecular weight of 239.29 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxybutan-2-yl(methylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 82326353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).