2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid

C6H13NO4S — CID 74324894

IUPAC2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid
SMILESNC(CS(=O)CCCO)C(=O)O
InChIInChI=1S/C6H13NO4S/c7-5(6(9)10)4-12(11)3-1-2-8/h5,8H,1-4,7H2,(H,9,10)
InChIKeyJKLZQOWIWNYTTI-UHFFFAOYSA-N
MW195.24 g/mol
LogP-1.47
Rot. Bonds6

About 2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid

2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid (PubChem CID 74324894) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid
PubChem CID74324894
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid
SMILESNC(CS(=O)CCCO)C(=O)O
InChIInChI=1S/C6H13NO4S/c7-5(6(9)10)4-12(11)3-1-2-8/h5,8H,1-4,7H2,(H,9,10)
InChIKeyJKLZQOWIWNYTTI-UHFFFAOYSA-N
XLogP-1.47
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2-hydroxyethylsulfinyl)propanoic acid
CID 74324904
2-amino-3-pentylsulfinylpropanoic acid
CID 103846087
(2R)-2-amino-3-but-3-enylsulfinylpropanoic acid
CID 132934359
(2R)-2-amino-3-but-3-ynylsulfinylpropanoic acid
CID 132508502
(2R)-2-amino-6-hydroxyhexanoic acid
CID 5288041
(2R)-2-amino-4-[(R)-butylsulfinyl]butanoic acid
CID 14071075
(2R)-2-amino-4-butylsulfinylbutanoic acid
CID 46780925
2-amino-3-[(Z)-prop-1-enyl]sulfinylpropanoic acid
CID 6122729
(2S)-2-amino-5-sulfinopentanoic acid
CID 174658816
(2S)-2-amino-3-hydroxy(1,2,3-13C3)propanoic acid
CID 71309922
(4S)-4-amino-5-hydroxy-5-oxopentane-1-sulfinate
CID 174658815
CID 157089134
CID 157089134

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid?
The IUPAC name of 2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid (CID 74324894) is 2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid.
What is the SMILES notation for 2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid?
The canonical SMILES for 2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid is NC(CS(=O)CCCO)C(=O)O.
What is the InChIKey of 2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid?
The InChIKey is JKLZQOWIWNYTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c7-5(6(9)10)4-12(11)3-1-2-8/h5,8H,1-4,7H2,(H,9,10).
What are the key properties of 2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid?
2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid has a molecular weight of 195.24 g/mol, XLogP of -1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-hydroxypropylsulfinyl)propanoic acid is sourced from PubChem (CID 74324894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).